[gmx-developers] Fwd: Force Definition f

Berk Hess hess at kth.se
Fri Dec 2 17:08:36 CET 2016


I don't understand your question. You give the definition of the force 
in you email.
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.



On 2016-12-02 17:00, Elena della Valle wrote:
> -------- Messaggio Inoltrato --------
> Oggetto: 	Force Definition f
> Data: 	Wed, 30 Nov 2016 10:40:19 +0000 (UTC)
> Mittente: 	Elena Della valle <elena.dv46 at yahoo.it>
> Rispondi-a: 	Elena Della valle <elena.dv46 at yahoo.it>
> A: 	gromacs.org_gmx-developers at maillist.sys.kth.se 
> <gromacs.org_gmx-developers at maillist.sys.kth.se>, 
> gromacs.org_gmx-users at maillist.sys.kth.se 
> <gromacs.org_gmx-users at maillist.sys.kth.se>
> Hi all,
> 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.
> Thanks in advance
> Best Regards
> Elena della Valle

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