From: Giacomo Fiorin (giacomo.fiorin_at_gmail.com)
Date: Fri Jan 24 2020 - 08:58:42 CST
Right! Thanks for the correction.
On Fri, Jan 24, 2020 at 9:45 AM Jérôme Hénin <jerome.henin_at_ibpc.fr> wrote:
> 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
>>
>
-- 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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