[gmx-developers] Fwd: Force Definition f
Elena Della valle
elena.dv46 at yahoo.it
Fri Dec 2 17:14:33 CET 2016
Yes the question is how and where is calculated the force in gromacs to take into account the interactions between different atom
Inviato da iPhone
> Il giorno 02 dic 2016, alle ore 17:08, Berk Hess <hess at kth.se> ha scritto:
> 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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