From: Jérôme Hénin (jerome.henin_at_ibpc.fr)
Date: Fri Jan 24 2020 - 08:44:43 CST
This, except that the command for your case is loadtotalforces (loadforces
is for external biasing forces).
Jerome
On Thu, 23 Jan 2020 at 16:27, Giacomo Fiorin <giacomo.fiorin_at_gmail.com>
wrote:
> Hi Dimitri, look for either the loadforces command in tclForces (caveat:
> the forces are available only at the next MD step) or the forceDCDfile
> option.
>
> Giacomo
>
> On Thu, Jan 23, 2020 at 10:15 AM <nikolaev_at_spbau.ru> wrote:
>
>> Dear colleagues,
>>
>> Is there a possibility to calculate the forces (Fx, Fy, Fz) applied to a
>> specific atom of my molecular system and, for example, visualize how it
>> changes in the trajectory? I do not apply external forces, only want to
>> obtain the classical dU/dr.
>>
>> Best regards,
>> Dmitrii
>>
>>
>>
>
> --
> Giacomo Fiorin
> Associate Professor of Research, Temple University, Philadelphia, PA
> Research collaborator, National Institutes of Health, Bethesda, MD
> http://goo.gl/Q3TBQU
> https://github.com/giacomofiorin
>
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