[gmx-developers] Fwd: Force Definition f
hess at kth.se
Mon Dec 5 09:12:53 CET 2016
As I said, there are hundreds of files involved in this. Which files are
involved depends on your input system and on your hardware.
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.
On 12/02/2016 05:11 PM, Elena Della valle wrote:
> 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
> <mailto: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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