http://www.sklogwiki.org/SklogWiki/index.php?action=history&feed=atom&title=Talk%3ADL_POLYTalk:DL POLY - Revision history2026-04-30T21:09:31ZRevision history for this page on the wikiMediaWiki 1.41.0http://www.sklogwiki.org/SklogWiki/index.php?title=Talk:DL_POLY&diff=7456&oldid=prevCarl McBride: Added a blank line between replies.2008-11-25T11:01:00Z<p>Added a blank line between replies.</p>
<table style="background-color: #fff; color: #202122;" data-mw="interface">
<col class="diff-marker" />
<col class="diff-content" />
<col class="diff-marker" />
<col class="diff-content" />
<tr class="diff-title" lang="en">
<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td>
<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 13:01, 25 November 2008</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l1">Line 1:</td>
<td colspan="2" class="diff-lineno">Line 1:</td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>what's the unit of force in CONFIG and REVCON file?</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>what's the unit of force in CONFIG and REVCON file?</div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>:Interesting question. Having just taken a look at a [http://www.cse.scitech.ac.uk/ccg/software/DL_POLY/MANUALS/USRMAN3.09.pdf DL_POLY User Manual] there does not appear to be an explicit expression (CONFIG section 5.1.2, and REVCON, section 5.2.4). Given that force has the SI units of kg·m/s², presumably one would use the corresponding 'DLPOLY' units (section 1.3.8), i.e. [[amu]] for the mass, Angstroms for the length, and picoseconds for the time, and some corresponding pre-factor. All said and done I think it is worth asking why do you want to know the units of force in CONFIG. For example, if you are starting a new simulation (if I remember correctly since it has been quire a while now) just start the simulation with the coordinates (levcfg =0) and let DLPOLY do the rest via a [[Thermostats | thermostat]]. All the best --[[User:Carl McBride | <b><FONT COLOR="#8B3A3A">Carl McBride</FONT></b>]] ([[User_talk:Carl_McBride |talk]]) 17:56, 24 November 2008 (CET)</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>:Interesting question. Having just taken a look at a [http://www.cse.scitech.ac.uk/ccg/software/DL_POLY/MANUALS/USRMAN3.09.pdf DL_POLY User Manual] there does not appear to be an explicit expression (CONFIG section 5.1.2, and REVCON, section 5.2.4). Given that force has the SI units of kg·m/s², presumably one would use the corresponding 'DLPOLY' units (section 1.3.8), i.e. [[amu]] for the mass, Angstroms for the length, and picoseconds for the time, and some corresponding pre-factor. All said and done I think it is worth asking why do you want to know the units of force in CONFIG. For example, if you are starting a new simulation (if I remember correctly since it has been quire a while now) just start the simulation with the coordinates (levcfg =0) and let DLPOLY do the rest via a [[Thermostats | thermostat]]. All the best --[[User:Carl McBride | <b><FONT COLOR="#8B3A3A">Carl McBride</FONT></b>]] ([[User_talk:Carl_McBride |talk]]) 17:56, 24 November 2008 (CET)</div></td></tr>
<tr><td colspan="2" class="diff-side-deleted"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;"></ins></div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>:I am pretty sure the answer above is right. The force is given in the units natural to DLPOLY, which are perhaps easier to obtain as energy/distance. I.e. 1 force unit would be 0.166054 pN, which seems right, pN being the usual force scale at the molecular level. It is true forces are usually not needed, not even velocities, when restarting. However, one may be interested in the forces themselves: at variance with velocities, which must have a Maxwell-Boltmann distribution, forces may contain some interesting information for non-homogeneous systems. Forces are also vital for virial calculations, but for these one needs f_(ij), not just sum_j f_(ij). --[[User:Dduque|Dduque]] 11:39, 25 November 2008 (CET)</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>:I am pretty sure the answer above is right. The force is given in the units natural to DLPOLY, which are perhaps easier to obtain as energy/distance. I.e. 1 force unit would be 0.166054 pN, which seems right, pN being the usual force scale at the molecular level. It is true forces are usually not needed, not even velocities, when restarting. However, one may be interested in the forces themselves: at variance with velocities, which must have a Maxwell-Boltmann distribution, forces may contain some interesting information for non-homogeneous systems. Forces are also vital for virial calculations, but for these one needs f_(ij), not just sum_j f_(ij). --[[User:Dduque|Dduque]] 11:39, 25 November 2008 (CET)</div></td></tr>
</table>Carl McBridehttp://www.sklogwiki.org/SklogWiki/index.php?title=Talk:DL_POLY&diff=7455&oldid=prevDduque at 10:39, 25 November 20082008-11-25T10:39:36Z<p></p>
<table style="background-color: #fff; color: #202122;" data-mw="interface">
<col class="diff-marker" />
<col class="diff-content" />
<col class="diff-marker" />
<col class="diff-content" />
<tr class="diff-title" lang="en">
<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td>
<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 12:39, 25 November 2008</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l1">Line 1:</td>
<td colspan="2" class="diff-lineno">Line 1:</td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>what's the unit of force in CONFIG and REVCON file?</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>what's the unit of force in CONFIG and REVCON file?</div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>:Interesting question. Having just taken a look at a [http://www.cse.scitech.ac.uk/ccg/software/DL_POLY/MANUALS/USRMAN3.09.pdf DL_POLY User Manual] there does not appear to be an explicit expression (CONFIG section 5.1.2, and REVCON, section 5.2.4). Given that force has the SI units of kg·m/s², presumably one would use the corresponding 'DLPOLY' units (section 1.3.8), i.e. [[amu]] for the mass, Angstroms for the length, and picoseconds for the time, and some corresponding pre-factor. All said and done I think it is worth asking why do you want to know the units of force in CONFIG. For example, if you are starting a new simulation (if I remember correctly since it has been quire a while now) just start the simulation with the coordinates (levcfg =0) and let DLPOLY do the rest via a [[Thermostats | thermostat]]. All the best --[[User:Carl McBride | <b><FONT COLOR="#8B3A3A">Carl McBride</FONT></b>]] ([[User_talk:Carl_McBride |talk]]) 17:56, 24 November 2008 (CET)</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>:Interesting question. Having just taken a look at a [http://www.cse.scitech.ac.uk/ccg/software/DL_POLY/MANUALS/USRMAN3.09.pdf DL_POLY User Manual] there does not appear to be an explicit expression (CONFIG section 5.1.2, and REVCON, section 5.2.4). Given that force has the SI units of kg·m/s², presumably one would use the corresponding 'DLPOLY' units (section 1.3.8), i.e. [[amu]] for the mass, Angstroms for the length, and picoseconds for the time, and some corresponding pre-factor. All said and done I think it is worth asking why do you want to know the units of force in CONFIG. For example, if you are starting a new simulation (if I remember correctly since it has been quire a while now) just start the simulation with the coordinates (levcfg =0) and let DLPOLY do the rest via a [[Thermostats | thermostat]]. All the best --[[User:Carl McBride | <b><FONT COLOR="#8B3A3A">Carl McBride</FONT></b>]] ([[User_talk:Carl_McBride |talk]]) 17:56, 24 November 2008 (CET)</div></td></tr>
<tr><td colspan="2" class="diff-side-deleted"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;">:I am pretty sure the answer above is right. The force is given in the units natural to DLPOLY, which are perhaps easier to obtain as energy/distance. I.e. 1 force unit would be 0.166054 pN, which seems right, pN being the usual force scale at the molecular level. It is true forces are usually not needed, not even velocities, when restarting. However, one may be interested in the forces themselves: at variance with velocities, which must have a Maxwell-Boltmann distribution, forces may contain some interesting information for non-homogeneous systems. Forces are also vital for virial calculations, but for these one needs f_(ij), not just sum_j f_(ij). --[[User:Dduque|Dduque]] 11:39, 25 November 2008 (CET)</ins></div></td></tr>
</table>Dduquehttp://www.sklogwiki.org/SklogWiki/index.php?title=Talk:DL_POLY&diff=7454&oldid=prevCarl McBride at 16:56, 24 November 20082008-11-24T16:56:57Z<p></p>
<table style="background-color: #fff; color: #202122;" data-mw="interface">
<col class="diff-marker" />
<col class="diff-content" />
<col class="diff-marker" />
<col class="diff-content" />
<tr class="diff-title" lang="en">
<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td>
<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 18:56, 24 November 2008</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l1">Line 1:</td>
<td colspan="2" class="diff-lineno">Line 1:</td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>what's the unit of force in CONFIG and REVCON file?</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>what's the unit of force in CONFIG and REVCON file?</div></td></tr>
<tr><td colspan="2" class="diff-side-deleted"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;">:Interesting question. Having just taken a look at a [http://www.cse.scitech.ac.uk/ccg/software/DL_POLY/MANUALS/USRMAN3.09.pdf DL_POLY User Manual] there does not appear to be an explicit expression (CONFIG section 5.1.2, and REVCON, section 5.2.4). Given that force has the SI units of kg·m/s², presumably one would use the corresponding 'DLPOLY' units (section 1.3.8), i.e. [[amu]] for the mass, Angstroms for the length, and picoseconds for the time, and some corresponding pre-factor. All said and done I think it is worth asking why do you want to know the units of force in CONFIG. For example, if you are starting a new simulation (if I remember correctly since it has been quire a while now) just start the simulation with the coordinates (levcfg =0) and let DLPOLY do the rest via a [[Thermostats | thermostat]]. All the best --[[User:Carl McBride | <b><FONT COLOR="#8B3A3A">Carl McBride</FONT></b>]] ([[User_talk:Carl_McBride |talk]]) 17:56, 24 November 2008 (CET)</ins></div></td></tr>
</table>Carl McBridehttp://www.sklogwiki.org/SklogWiki/index.php?title=Talk:DL_POLY&diff=7453&oldid=prevJacod0407: New page: what's the unit of force in CONFIG and REVCON file?2008-11-24T16:16:56Z<p>New page: what's the unit of force in CONFIG and REVCON file?</p>
<p><b>New page</b></p><div>what's the unit of force in CONFIG and REVCON file?</div>Jacod0407