<html>
<head>
<meta content="text/html; charset=windows-1252"
http-equiv="Content-Type">
</head>
<body text="#000000" bgcolor="#FFFFFF">
<div class="moz-cite-prefix">Hi,<br>
<br>
As I said, there are hundreds of files involved in this. Which
files are involved depends on your input system and on your
hardware.<br>
I don't see how looking at these files will help you. What the
force from a potential on an atom is and how it is calculated is
irrelevant for understanding the integration.<br>
<br>
Cheers,<br>
<br>
Berk<br>
<br>
On 12/02/2016 05:11 PM, Elena Della valle wrote:<br>
</div>
<blockquote cite="mid:0F50B982-6326-4F23-BBE9-17FA93B46CD1@yahoo.it"
type="cite">
<meta http-equiv="Content-Type" content="text/html;
charset=windows-1252">
<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
moz-do-not-send="true" href="mailto:hess@kth.se">hess@kth.se</a>>
ha scritto:<br>
<br>
</div>
<blockquote type="cite">
<div>
<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>
</div>
<blockquote
cite="mid:4b50c6b6-f3d7-5da1-69de-e7da5d5d546f@yahoo.it"
type="cite">
<p><br>
</p>
<div class="moz-forward-container"><br>
<br>
-------- Messaggio Inoltrato --------
<table class="moz-email-headers-table" border="0"
cellpadding="0" cellspacing="0">
<tbody>
<tr>
<th nowrap="nowrap" valign="BASELINE" align="RIGHT">Oggetto:
</th>
<td>Force Definition f</td>
</tr>
<tr>
<th nowrap="nowrap" valign="BASELINE" align="RIGHT">Data:
</th>
<td>Wed, 30 Nov 2016 10:40:19 +0000 (UTC)</td>
</tr>
<tr>
<th nowrap="nowrap" valign="BASELINE" align="RIGHT">Mittente:
</th>
<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>
</tr>
<tr>
<th nowrap="nowrap" valign="BASELINE" align="RIGHT">Rispondi-a:
</th>
<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>
</tr>
<tr>
<th nowrap="nowrap" valign="BASELINE" align="RIGHT">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>
</tr>
</tbody>
</table>
<br>
<br>
<div style="color:#000; background-color:#fff;
font-family:verdana, helvetica,
sans-serif;font-size:16px">
<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>
</div>
</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
</blockquote>
<br>
</div>
</blockquote>
<blockquote type="cite">
<div><span>-- </span><br>
<span>Gromacs Developers mailing list</span><br>
<span></span><br>
<span>* Please search the archive at <a
moz-do-not-send="true"
href="http://www.gromacs.org/Support/Mailing_Lists/GMX-developers_List">http://www.gromacs.org/Support/Mailing_Lists/GMX-developers_List</a>
before posting!</span><br>
<span></span><br>
<span>* Can't post? Read <a moz-do-not-send="true"
href="http://www.gromacs.org/Support/Mailing_Lists">http://www.gromacs.org/Support/Mailing_Lists</a></span><br>
<span></span><br>
<span>* For (un)subscribe requests visit</span><br>
<span><a moz-do-not-send="true"
href="https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-developers">https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-developers</a>
or send a mail to <a moz-do-not-send="true"
href="mailto:gmx-developers-request@gromacs.org">gmx-developers-request@gromacs.org</a>.</span></div>
</blockquote>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
</blockquote>
<br>
</body>
</html>