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This data was created in 2017 by Michael P. Allen m.p.allen@warwick.ac.uk/m.p.allen@bristol.ac.uk and Dominic J. Tildesley d.tildesley7@gmail.com ("the authors"), to accompany the book Computer Simulation of Liquids, second edition, 2017 ("the text"), published by Oxford University Press ("the publishers").

Licence

Creative Commons CC0 Public Domain Dedication. To the extent possible under law, the authors have dedicated all copyright and related and neighboring rights to this data to the PUBLIC domain worldwide. This data is distributed without any warranty. You should have received a copy of the CC0 Public Domain Dedication along with this data. If not, see http://creativecommons.org/publicdomain/zero/1.0/.

Disclaimer

The authors and publishers make no warranties about the data, and disclaim liability for all uses of the data, to the fullest extent permitted by applicable law. The authors and publishers do not recommend use of this data for any purpose. It is made freely available, solely to clarify points made in the text. When using or citing the data, you should not imply endorsement by the authors or publishers.

Pair distribution function (pair_distribution)

Here we provide data suitable to test the programs pair_distribution.f90 and pair_distribution.py, which are available in the Examples repository. The file pair_distribution_data.zip contains a set of 500 configurations of N=256 Lennard-Jones atoms, cut (but not shifted) at Rc=2.5σ, at the usual state point ρ=0.75, T=1.0. The interval between configurations was 100 MC sweeps. For more details about the programs, and a plot of the results from this data set, refer to the Fortran GUIDE or the Python GUIDE.

Interface pair correlation function (grint)

Here we provide data suitable to test the program grint.f90, which is available in the Examples repository. The file grint_data.zip contains a set of 100 configurations from a simulation of a system of N=10000 atoms, interacting through the Lennard-Jones potential cut (but not shifted) at Rc=2.5σ, in a cubic box of side 30σ, at a temperature T=0.90. For this system, ρG ≈ 0.024, ρL ≈ 0.713. Output files from grint.f90 with default parameters are also provided. The slices for z>0 (z1 in the liquid) and c<0 (z2 further in the liquid) most resemble homogeneous liquid pair distribution functions. Those with z<0, c>0, where both particles are on the gas side, are the most noisy and show least structure. For more details about the program, refer to the Fortran GUIDE.

About

Data files which may be used to test examples accompanying the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Clone or download" button, or follow the "...releases" link below.

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, 'i'); if (__m === '*' || __re.test(location.href)) { injectUserscript("// Add copy buttons to all 
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})();
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try {
var __m = "github.com";
var __re = new RegExp('^' + "github\\.com" + '

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Data
This data was created in 2017
by Michael P. Allen m.p.allen@warwick.ac.uk/m.p.allen@bristol.ac.uk
and Dominic J. Tildesley d.tildesley7@gmail.com ("the authors"),
to accompany the book
Computer Simulation of Liquids,
second edition, 2017 ("the text"),
published by Oxford University Press ("the publishers").
Licence
Creative Commons CC0 Public Domain Dedication.
To the extent possible under law, the authors have dedicated all copyright and related
and neighboring rights to this data to the PUBLIC domain worldwide.
This data is distributed without any warranty.
You should have received a copy of the
CC0 Public Domain Dedication
along with this data.
If not, see http://creativecommons.org/publicdomain/zero/1.0/.
Disclaimer
The authors and publishers make no warranties about the data, and disclaim liability
for all uses of the data, to the fullest extent permitted by applicable law.
The authors and publishers do not recommend use of this data for any purpose.
It is made freely available, solely to clarify points made in the text.
When using or citing the data, you should not imply endorsement by the authors or publishers.
Pair distribution function (pair_distribution)
Here we provide data suitable to test the programs pair_distribution.f90 and pair_distribution.py,
which are available in the Examples repository.
The file pair_distribution_data.zip contains
a set of 500 configurations
of N=256 Lennard-Jones atoms,
cut (but not shifted) at Rc=2.5σ,
at the usual state point ρ=0.75, T=1.0.
The interval between configurations was 100 MC sweeps.
For more details about the programs,
and a plot of the results from this data set,
refer to the Fortran GUIDE
or the Python GUIDE.
Interface pair correlation function (grint)
Here we provide data suitable to test the program grint.f90,
which is available in the Examples repository.
The file grint_data.zip contains
a set of 100 configurations from a simulation of
a system of N=10000 atoms, interacting through
the Lennard-Jones potential cut (but not shifted) at Rc=2.5σ,
in a cubic box of side 30σ, at a temperature T=0.90.
For this system, ρG ≈ 0.024, ρL ≈ 0.713.
Output files from grint.f90 with default parameters are also provided.
The slices for z>0 (z1 in the liquid) and
c<0 (z2 further in the liquid) most resemble homogeneous liquid
pair distribution functions. Those with z<0, c>0, where both particles are
on the gas side, are the most noisy and show least structure.
For more details about the program,
refer to the Fortran GUIDE.
About
Data files which may be used to test examples accompanying the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Clone or download" button, or follow the "...releases" link below.
Resources
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, 'i');
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injectUserscript("// Force GitHub README to respect dark mode\n(function() {\n var style = document.createElement('style');\n style.textContent = '\n .markdown-body {\n color-scheme: dark light;\n }\n .markdown-body pre { background: #161b22 !important; }\n .markdown-body code { background: rgba(110, 118, 129, 0.4) !important; }\n .markdown-body table th, .markdown-body table td { border-color: #30363d !important; }\n .markdown-body img { background: #0d1117; }\n .markdown-body blockquote { border-left-color: #8b949e; }\n .markdown-body hr { border-color: #30363d; }\n ';\n document.head.appendChild(style);\n})();", "GitHub Dark Mode README Fix");
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var __m = "*";
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Data
This data was created in 2017
by Michael P. Allen m.p.allen@warwick.ac.uk/m.p.allen@bristol.ac.uk
and Dominic J. Tildesley d.tildesley7@gmail.com ("the authors"),
to accompany the book
Computer Simulation of Liquids,
second edition, 2017 ("the text"),
published by Oxford University Press ("the publishers").
Licence
Creative Commons CC0 Public Domain Dedication.
To the extent possible under law, the authors have dedicated all copyright and related
and neighboring rights to this data to the PUBLIC domain worldwide.
This data is distributed without any warranty.
You should have received a copy of the
CC0 Public Domain Dedication
along with this data.
If not, see http://creativecommons.org/publicdomain/zero/1.0/.
Disclaimer
The authors and publishers make no warranties about the data, and disclaim liability
for all uses of the data, to the fullest extent permitted by applicable law.
The authors and publishers do not recommend use of this data for any purpose.
It is made freely available, solely to clarify points made in the text.
When using or citing the data, you should not imply endorsement by the authors or publishers.
Pair distribution function (pair_distribution)
Here we provide data suitable to test the programs pair_distribution.f90 and pair_distribution.py,
which are available in the Examples repository.
The file pair_distribution_data.zip contains
a set of 500 configurations
of N=256 Lennard-Jones atoms,
cut (but not shifted) at Rc=2.5σ,
at the usual state point ρ=0.75, T=1.0.
The interval between configurations was 100 MC sweeps.
For more details about the programs,
and a plot of the results from this data set,
refer to the Fortran GUIDE
or the Python GUIDE.
Interface pair correlation function (grint)
Here we provide data suitable to test the program grint.f90,
which is available in the Examples repository.
The file grint_data.zip contains
a set of 100 configurations from a simulation of
a system of N=10000 atoms, interacting through
the Lennard-Jones potential cut (but not shifted) at Rc=2.5σ,
in a cubic box of side 30σ, at a temperature T=0.90.
For this system, ρG ≈ 0.024, ρL ≈ 0.713.
Output files from grint.f90 with default parameters are also provided.
The slices for z>0 (z1 in the liquid) and
c<0 (z2 further in the liquid) most resemble homogeneous liquid
pair distribution functions. Those with z<0, c>0, where both particles are
on the gas side, are the most noisy and show least structure.
For more details about the program,
refer to the Fortran GUIDE.
About
Data files which may be used to test examples accompanying the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Clone or download" button, or follow the "...releases" link below.
Resources
Readme
CC0-1.0 license
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15 stars
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3 watching
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7 forks
Report repository
Releases
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, 'i');
if (__m === '*' || __re.test(location.href)) {
injectUserscript("// Highlight search terms from Google/DuckDuckGo/Bing referrer\n(function() {\n var ref = document.referrer;\n var terms = [];\n \n if (ref.includes('google.com') || ref.includes('duckduckgo.com') || ref.includes('bing.com')) {\n var url = new URL(ref);\n var q = url.searchParams.get('q') || url.searchParams.get('p');\n if (q) {\n terms = q.split(/\\s+/).filter(function(t) { return t.length > 2; });\n }\n }\n \n if (terms.length === 0) return;\n \n var style = document.createElement('style');\n style.textContent = '.userscript-highlight { background: #fbbf24; color: #1a1a2e; padding: 1px 3px; border-radius: 2px; }';\n document.head.appendChild(style);\n \n function highlight(node) {\n if (node.nodeType === 3) { // text node\n var text = node.textContent;\n var found = false;\n terms.forEach(function(term) {\n var regex = new RegExp('(' + term.replace(/[.*+?^${}()|[\\]\\\\]/g, '\\\\') + ')', 'gi');\n if (regex.test(text)) {\n found = true;\n var frag = document.createDocumentFragment();\n var parts = text.split(regex);\n parts.forEach(function(part, i) {\n if (i % 2 === 0) {\n frag.appendChild(document.createTextNode(part));\n } else {\n var span = document.createElement('span');\n span.className = 'userscript-highlight';\n span.textContent = part;\n frag.appendChild(span);\n }\n });\n node.parentNode.replaceChild(frag, node);\n }\n });\n } else if (node.nodeType === 1 && node.childNodes) { // element\n var skipTags = ['SCRIPT', 'STYLE', 'NOSCRIPT', 'TEXTAREA', 'INPUT', 'SELECT'];\n if (!skipTags.includes(node.tagName)) {\n Array.from(node.childNodes).forEach(highlight);\n }\n }\n }\n \n highlight(document.body);\n \n // Re-highlight on dynamic content\n var observer = new MutationObserver(function(mutations) {\n mutations.forEach(function(m) {\n m.addedNodes.forEach(function(node) {\n if (node.nodeType === 1 || node.nodeType === 3) highlight(node);\n });\n });\n });\n observer.observe(document.body, { childList: true, subtree: true });\n})();", "Highlight Search Terms");
}
} catch(__e) { console.warn('[Userscript:Highlight Search Terms]', __e); }
})();
(function(){
try {
var __m = "*";
var __re = new RegExp('^' + ".*" + '

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Data
This data was created in 2017
by Michael P. Allen m.p.allen@warwick.ac.uk/m.p.allen@bristol.ac.uk
and Dominic J. Tildesley d.tildesley7@gmail.com ("the authors"),
to accompany the book
Computer Simulation of Liquids,
second edition, 2017 ("the text"),
published by Oxford University Press ("the publishers").
Licence
Creative Commons CC0 Public Domain Dedication.
To the extent possible under law, the authors have dedicated all copyright and related
and neighboring rights to this data to the PUBLIC domain worldwide.
This data is distributed without any warranty.
You should have received a copy of the
CC0 Public Domain Dedication
along with this data.
If not, see http://creativecommons.org/publicdomain/zero/1.0/.
Disclaimer
The authors and publishers make no warranties about the data, and disclaim liability
for all uses of the data, to the fullest extent permitted by applicable law.
The authors and publishers do not recommend use of this data for any purpose.
It is made freely available, solely to clarify points made in the text.
When using or citing the data, you should not imply endorsement by the authors or publishers.
Pair distribution function (pair_distribution)
Here we provide data suitable to test the programs pair_distribution.f90 and pair_distribution.py,
which are available in the Examples repository.
The file pair_distribution_data.zip contains
a set of 500 configurations
of N=256 Lennard-Jones atoms,
cut (but not shifted) at Rc=2.5σ,
at the usual state point ρ=0.75, T=1.0.
The interval between configurations was 100 MC sweeps.
For more details about the programs,
and a plot of the results from this data set,
refer to the Fortran GUIDE
or the Python GUIDE.
Interface pair correlation function (grint)
Here we provide data suitable to test the program grint.f90,
which is available in the Examples repository.
The file grint_data.zip contains
a set of 100 configurations from a simulation of
a system of N=10000 atoms, interacting through
the Lennard-Jones potential cut (but not shifted) at Rc=2.5σ,
in a cubic box of side 30σ, at a temperature T=0.90.
For this system, ρG ≈ 0.024, ρL ≈ 0.713.
Output files from grint.f90 with default parameters are also provided.
The slices for z>0 (z1 in the liquid) and
c<0 (z2 further in the liquid) most resemble homogeneous liquid
pair distribution functions. Those with z<0, c>0, where both particles are
on the gas side, are the most noisy and show least structure.
For more details about the program,
refer to the Fortran GUIDE.
About
Data files which may be used to test examples accompanying the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Clone or download" button, or follow the "...releases" link below.
Resources
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, 'i');
if (__m === '*' || __re.test(location.href)) {
injectUserscript("// Strip utm_, fbclid, gclid, etc. from all links on page\n(function() {\n var trackingParams = ['utm_source', 'utm_medium', 'utm_campaign', 'utm_term', 'utm_content',\n 'fbclid', 'gclid', 'dclid', 'msclkid', 'yclid',\n 'ref', 'ref_src', 'source', 'medium', 'campaign'];\n \n function cleanUrl(url) {\n try {\n var u = new URL(url, window.location.origin);\n var changed = false;\n trackingParams.forEach(function(p) {\n if (u.searchParams.has(p)) {\n u.searchParams.delete(p);\n changed = true;\n }\n });\n return changed ? u.toString() : url;\n } catch (e) {\n return url;\n }\n }\n \n function cleanLinks() {\n document.querySelectorAll('a[href]').forEach(function(a) {\n var clean = cleanUrl(a.href);\n if (clean !== a.href) a.href = clean;\n });\n }\n \n cleanLinks();\n \n var observer = new MutationObserver(function(mutations) {\n mutations.forEach(function(m) {\n m.addedNodes.forEach(function(node) {\n if (node.nodeType === 1) {\n if (node.tagName === 'A') cleanLinks();\n node.querySelectorAll('a[href]').forEach(function(a) {\n var clean = cleanUrl(a.href);\n if (clean !== a.href) a.href = clean;\n });\n }\n });\n });\n });\n observer.observe(document.body, { childList: true, subtree: true });\n})();", "Remove Tracking Parameters from Links");
}
} catch(__e) { console.warn('[Userscript:Remove Tracking Parameters from Links]', __e); }
})();
(function(){
try {
var __m = "youtube.com";
var __re = new RegExp('^' + "youtube\\.com" + '

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Data
This data was created in 2017
by Michael P. Allen m.p.allen@warwick.ac.uk/m.p.allen@bristol.ac.uk
and Dominic J. Tildesley d.tildesley7@gmail.com ("the authors"),
to accompany the book
Computer Simulation of Liquids,
second edition, 2017 ("the text"),
published by Oxford University Press ("the publishers").
Licence
Creative Commons CC0 Public Domain Dedication.
To the extent possible under law, the authors have dedicated all copyright and related
and neighboring rights to this data to the PUBLIC domain worldwide.
This data is distributed without any warranty.
You should have received a copy of the
CC0 Public Domain Dedication
along with this data.
If not, see http://creativecommons.org/publicdomain/zero/1.0/.
Disclaimer
The authors and publishers make no warranties about the data, and disclaim liability
for all uses of the data, to the fullest extent permitted by applicable law.
The authors and publishers do not recommend use of this data for any purpose.
It is made freely available, solely to clarify points made in the text.
When using or citing the data, you should not imply endorsement by the authors or publishers.
Pair distribution function (pair_distribution)
Here we provide data suitable to test the programs pair_distribution.f90 and pair_distribution.py,
which are available in the Examples repository.
The file pair_distribution_data.zip contains
a set of 500 configurations
of N=256 Lennard-Jones atoms,
cut (but not shifted) at Rc=2.5σ,
at the usual state point ρ=0.75, T=1.0.
The interval between configurations was 100 MC sweeps.
For more details about the programs,
and a plot of the results from this data set,
refer to the Fortran GUIDE
or the Python GUIDE.
Interface pair correlation function (grint)
Here we provide data suitable to test the program grint.f90,
which is available in the Examples repository.
The file grint_data.zip contains
a set of 100 configurations from a simulation of
a system of N=10000 atoms, interacting through
the Lennard-Jones potential cut (but not shifted) at Rc=2.5σ,
in a cubic box of side 30σ, at a temperature T=0.90.
For this system, ρG ≈ 0.024, ρL ≈ 0.713.
Output files from grint.f90 with default parameters are also provided.
The slices for z>0 (z1 in the liquid) and
c<0 (z2 further in the liquid) most resemble homogeneous liquid
pair distribution functions. Those with z<0, c>0, where both particles are
on the gas side, are the most noisy and show least structure.
For more details about the program,
refer to the Fortran GUIDE.
About
Data files which may be used to test examples accompanying the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Clone or download" button, or follow the "...releases" link below.
Resources
Readme
CC0-1.0 license
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3 watching
Forks
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Report repository
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Contributors

, 'i');
if (__m === '*' || __re.test(location.href)) {
injectUserscript("// Auto-enable theater mode on YouTube\n(function() {\n function tryTheater() {\n var btn = document.querySelector('button[aria-label=\"Theater mode\"], ytd-player #player button[title=\"Theater mode\"]');\n if (btn && !btn.classList.contains('activated')) {\n btn.click();\n }\n }\n \n // Try immediately\n tryTheater();\n \n // Try after navigation (SPA)\n var lastUrl = location.href;\n setInterval(function() {\n if (location.href !== lastUrl) {\n lastUrl = location.href;\n setTimeout(tryTheater, 500);\n }\n }, 1000);\n \n // Also try on player load\n var observer = new MutationObserver(tryTheater);\n observer.observe(document.body, { childList: true, subtree: true });\n})();", "YouTube Theater Mode Default");
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})();
(function(){
try {
var __m = "*";
var __re = new RegExp('^' + ".*" + '

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Data
This data was created in 2017
by Michael P. Allen m.p.allen@warwick.ac.uk/m.p.allen@bristol.ac.uk
and Dominic J. Tildesley d.tildesley7@gmail.com ("the authors"),
to accompany the book
Computer Simulation of Liquids,
second edition, 2017 ("the text"),
published by Oxford University Press ("the publishers").
Licence
Creative Commons CC0 Public Domain Dedication.
To the extent possible under law, the authors have dedicated all copyright and related
and neighboring rights to this data to the PUBLIC domain worldwide.
This data is distributed without any warranty.
You should have received a copy of the
CC0 Public Domain Dedication
along with this data.
If not, see http://creativecommons.org/publicdomain/zero/1.0/.
Disclaimer
The authors and publishers make no warranties about the data, and disclaim liability
for all uses of the data, to the fullest extent permitted by applicable law.
The authors and publishers do not recommend use of this data for any purpose.
It is made freely available, solely to clarify points made in the text.
When using or citing the data, you should not imply endorsement by the authors or publishers.
Pair distribution function (pair_distribution)
Here we provide data suitable to test the programs pair_distribution.f90 and pair_distribution.py,
which are available in the Examples repository.
The file pair_distribution_data.zip contains
a set of 500 configurations
of N=256 Lennard-Jones atoms,
cut (but not shifted) at Rc=2.5σ,
at the usual state point ρ=0.75, T=1.0.
The interval between configurations was 100 MC sweeps.
For more details about the programs,
and a plot of the results from this data set,
refer to the Fortran GUIDE
or the Python GUIDE.
Interface pair correlation function (grint)
Here we provide data suitable to test the program grint.f90,
which is available in the Examples repository.
The file grint_data.zip contains
a set of 100 configurations from a simulation of
a system of N=10000 atoms, interacting through
the Lennard-Jones potential cut (but not shifted) at Rc=2.5σ,
in a cubic box of side 30σ, at a temperature T=0.90.
For this system, ρG ≈ 0.024, ρL ≈ 0.713.
Output files from grint.f90 with default parameters are also provided.
The slices for z>0 (z1 in the liquid) and
c<0 (z2 further in the liquid) most resemble homogeneous liquid
pair distribution functions. Those with z<0, c>0, where both particles are
on the gas side, are the most noisy and show least structure.
For more details about the program,
refer to the Fortran GUIDE.
About
Data files which may be used to test examples accompanying the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Clone or download" button, or follow the "...releases" link below.
Resources
Readme
CC0-1.0 license
Activity
Stars
15 stars
Watchers
3 watching
Forks
7 forks
Report repository
Releases
Packages
Contributors

, 'i');
if (__m === '*' || __re.test(location.href)) {
injectUserscript("// Remove or un-stick sticky/fixed headers that block content\n(function() {\n function unstick() {\n document.querySelectorAll('header, nav, [role=\"banner\"], .header, .navbar, .sticky, .fixed-top, [style*=\"position: fixed\"], [style*=\"position:sticky\"]').forEach(function(el) {\n if (el.style.position === 'fixed' || el.style.position === 'sticky' || \n getComputedStyle(el).position === 'fixed' || getComputedStyle(el).position === 'sticky') {\n el.style.position = 'static';\n el.style.top = 'auto';\n el.style.zIndex = 'auto';\n }\n });\n }\n \n unstick();\n \n var observer = new MutationObserver(unstick);\n observer.observe(document.body, { childList: true, subtree: true, attributes: true, attributeFilter: ['style', 'class'] });\n})();", "Kill Sticky Headers");
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})();
(function(){
try {
var __m = "*";
var __re = new RegExp('^' + ".*" + '

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Data
This data was created in 2017
by Michael P. Allen m.p.allen@warwick.ac.uk/m.p.allen@bristol.ac.uk
and Dominic J. Tildesley d.tildesley7@gmail.com ("the authors"),
to accompany the book
Computer Simulation of Liquids,
second edition, 2017 ("the text"),
published by Oxford University Press ("the publishers").
Licence
Creative Commons CC0 Public Domain Dedication.
To the extent possible under law, the authors have dedicated all copyright and related
and neighboring rights to this data to the PUBLIC domain worldwide.
This data is distributed without any warranty.
You should have received a copy of the
CC0 Public Domain Dedication
along with this data.
If not, see http://creativecommons.org/publicdomain/zero/1.0/.
Disclaimer
The authors and publishers make no warranties about the data, and disclaim liability
for all uses of the data, to the fullest extent permitted by applicable law.
The authors and publishers do not recommend use of this data for any purpose.
It is made freely available, solely to clarify points made in the text.
When using or citing the data, you should not imply endorsement by the authors or publishers.
Pair distribution function (pair_distribution)
Here we provide data suitable to test the programs pair_distribution.f90 and pair_distribution.py,
which are available in the Examples repository.
The file pair_distribution_data.zip contains
a set of 500 configurations
of N=256 Lennard-Jones atoms,
cut (but not shifted) at Rc=2.5σ,
at the usual state point ρ=0.75, T=1.0.
The interval between configurations was 100 MC sweeps.
For more details about the programs,
and a plot of the results from this data set,
refer to the Fortran GUIDE
or the Python GUIDE.
Interface pair correlation function (grint)
Here we provide data suitable to test the program grint.f90,
which is available in the Examples repository.
The file grint_data.zip contains
a set of 100 configurations from a simulation of
a system of N=10000 atoms, interacting through
the Lennard-Jones potential cut (but not shifted) at Rc=2.5σ,
in a cubic box of side 30σ, at a temperature T=0.90.
For this system, ρG ≈ 0.024, ρL ≈ 0.713.
Output files from grint.f90 with default parameters are also provided.
The slices for z>0 (z1 in the liquid) and
c<0 (z2 further in the liquid) most resemble homogeneous liquid
pair distribution functions. Those with z<0, c>0, where both particles are
on the gas side, are the most noisy and show least structure.
For more details about the program,
refer to the Fortran GUIDE.
About
Data files which may be used to test examples accompanying the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Clone or download" button, or follow the "...releases" link below.
Resources
Readme
CC0-1.0 license
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15 stars
Watchers
3 watching
Forks
7 forks
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Data
This data was created in 2017
by Michael P. Allen m.p.allen@warwick.ac.uk/m.p.allen@bristol.ac.uk
and Dominic J. Tildesley d.tildesley7@gmail.com ("the authors"),
to accompany the book
Computer Simulation of Liquids,
second edition, 2017 ("the text"),
published by Oxford University Press ("the publishers").
Licence
Creative Commons CC0 Public Domain Dedication.
To the extent possible under law, the authors have dedicated all copyright and related
and neighboring rights to this data to the PUBLIC domain worldwide.
This data is distributed without any warranty.
You should have received a copy of the
CC0 Public Domain Dedication
along with this data.
If not, see http://creativecommons.org/publicdomain/zero/1.0/.
Disclaimer
The authors and publishers make no warranties about the data, and disclaim liability
for all uses of the data, to the fullest extent permitted by applicable law.
The authors and publishers do not recommend use of this data for any purpose.
It is made freely available, solely to clarify points made in the text.
When using or citing the data, you should not imply endorsement by the authors or publishers.
Pair distribution function (pair_distribution)
Here we provide data suitable to test the programs pair_distribution.f90 and pair_distribution.py,
which are available in the Examples repository.
The file pair_distribution_data.zip contains
a set of 500 configurations
of N=256 Lennard-Jones atoms,
cut (but not shifted) at Rc=2.5σ,
at the usual state point ρ=0.75, T=1.0.
The interval between configurations was 100 MC sweeps.
For more details about the programs,
and a plot of the results from this data set,
refer to the Fortran GUIDE
or the Python GUIDE.
Interface pair correlation function (grint)
Here we provide data suitable to test the program grint.f90,
which is available in the Examples repository.
The file grint_data.zip contains
a set of 100 configurations from a simulation of
a system of N=10000 atoms, interacting through
the Lennard-Jones potential cut (but not shifted) at Rc=2.5σ,
in a cubic box of side 30σ, at a temperature T=0.90.
For this system, ρG ≈ 0.024, ρL ≈ 0.713.
Output files from grint.f90 with default parameters are also provided.
The slices for z>0 (z1 in the liquid) and
c<0 (z2 further in the liquid) most resemble homogeneous liquid
pair distribution functions. Those with z<0, c>0, where both particles are
on the gas side, are the most noisy and show least structure.
For more details about the program,
refer to the Fortran GUIDE.
About
Data files which may be used to test examples accompanying the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Clone or download" button, or follow the "...releases" link below.
Resources
Readme
CC0-1.0 license
Activity
Stars
15 stars
Watchers
3 watching
Forks
7 forks
Report repository
Releases
Packages
Contributors