[gmx-users] Van der Waals force extraction in Gromacs 5.0

[David van der Spoel]

On 06/10/15 12:08, gozde ergin wrote:
> Thank you Mark but I could not understand how to do a 'suitably hacked
> .tpr' in order to get the vanderwaals forces.

It would be good to explain briefly what you are trying to achieve as a 
courtesy to the people answering questions.
There may be better alternative ways to achieve things.
>
> On Tue, Oct 6, 2015 at 11:57 AM, Mark Abraham <mark.j.abraham at gmail.com>
> wrote:
>
>> Hi,
>>
>> No. Force components are never stored. You might be able to use mdrun
>> -rerun with a suitably hacked .tpr to get what you want.
>>
>> Mark
>>
>> On Tue, Oct 6, 2015 at 11:34 AM gozde ergin <gozdeeergin at gmail.com> wrote:
>>
>>> Dear users,
>>>
>>> Is there way to extract only van der Waals forces from trajectory in
>>> Gromacs 5.0?
>>>
>>> Thanks in advance
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-- 
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se