<html><head><meta http-equiv="content-type" content="text/html; charset=utf-8"></head><body dir="auto"><div>Yes the question is how and where is calculated the force in gromacs to take into account the interactions between different atom </div><div id="AppleMailSignature">Best</div><div id="AppleMailSignature">Elena<br><br>Inviato da iPhone</div><div><br>Il giorno 02 dic 2016, alle ore 17:08, Berk Hess <<a href="mailto:hess@kth.se">hess@kth.se</a>> ha scritto:<br><br></div><blockquote type="cite"><div>
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<div class="moz-cite-prefix">Hi,<br>
<br>
I don't understand your question. You give the definition of the
force in you email.<br>
Maybe you wanted to ask how it is calculated and in which file?
Hundreds of files are involved in this. I don't see how looking at
files would help you understand what you need to do.<br>
<br>
Cheers,<br>
<br>
Berk<br>
<br>
On 2016-12-02 17:00, Elena della Valle wrote:<br>
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<th align="RIGHT" nowrap="nowrap" valign="BASELINE">Oggetto:
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<td>Force Definition f</td>
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<td>Wed, 30 Nov 2016 10:40:19 +0000 (UTC)</td>
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<td>Elena Della valle <a moz-do-not-send="true" class="moz-txt-link-rfc2396E" href="mailto:elena.dv46@yahoo.it"><elena.dv46@yahoo.it></a></td>
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<td>Elena Della valle <a moz-do-not-send="true" class="moz-txt-link-rfc2396E" href="mailto:elena.dv46@yahoo.it"><elena.dv46@yahoo.it></a></td>
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<th align="RIGHT" nowrap="nowrap" valign="BASELINE">A: </th>
<td><a moz-do-not-send="true" class="moz-txt-link-abbreviated" href="mailto:gromacs.org_gmx-developers@maillist.sys.kth.se">gromacs.org_gmx-developers@maillist.sys.kth.se</a>
<a moz-do-not-send="true" class="moz-txt-link-rfc2396E" href="mailto:gromacs.org_gmx-developers@maillist.sys.kth.se"><gromacs.org_gmx-developers@maillist.sys.kth.se></a>,
<a moz-do-not-send="true" class="moz-txt-link-abbreviated" href="mailto:gromacs.org_gmx-users@maillist.sys.kth.se">gromacs.org_gmx-users@maillist.sys.kth.se</a>
<a moz-do-not-send="true" class="moz-txt-link-rfc2396E" href="mailto:gromacs.org_gmx-users@maillist.sys.kth.se"><gromacs.org_gmx-users@maillist.sys.kth.se></a></td>
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<div id="yui_3_16_0_ym19_1_1480501873358_2792">Hi all,</div>
<div id="yui_3_16_0_ym19_1_1480501873358_2792" dir="ltr">I
have a question regarding the definition of the therm force
f in the gromacs code. More in details i'm working modifying
the upgrade of the positions and velocities in the Verlet
alghortim. In these equations a therm regarding the forse i
used "f[n]" this f means the "-partialderivateV/dr". In
whice file in the gromacs code there is the definition of
the force, to understand how to take it into account.</div>
<div id="yui_3_16_0_ym19_1_1480501873358_2792" dir="ltr">Thanks
in advance</div>
<div id="yui_3_16_0_ym19_1_1480501873358_2792" dir="ltr">Best
Regards</div>
<div id="yui_3_16_0_ym19_1_1480501873358_2792" dir="ltr">Elena
della Valle</div>
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