[gmx-developers] exclude certain atoms from virial calcs

[Berk Hess]

I committed the fix to the git head branch.

Berk

Berk Hess wrote:
> Indeed it does.
>
> I can make it write to f_novirsum in the git master branch.
>
> Berk
>
> Alexander Herz wrote:
>   
>> Hm..
>>  looking at the old mailings etc it seems that
>> the external electric field suffers from the very same problem
>> (http://lists.gromacs.org/pipermail/gmx-users/2004-July/011473.html).
>> Looking at the code it appears to me as if the field still writes to the
>> force (instead of f_novirsum).
>> So either there is something tricky going on that removes the virial
>> contribution caused
>> by the field (that's be exactly what I'm looking for to solve my
>> problem) or the field
>> still contributes to the virial and the pressure (which it shouldn't as
>> only the
>> internal virial should contribute as pointed out in the mail linked to
>> above)..
>>
>> Alex
>>
>> Alexander Herz schrieb:
>>
>>   
>>     
>>>> Hi,
>>>>
>>>> is there a way to exclude certain atoms from virial calculations?
>>>> I can set the forces on these atoms to 0 before calc_vir is called.
>>>> But then the shifted virial contributions from these atoms will still be
>>>> used as these
>>>> are calced in the kernels and are part of fshift if I'm not mistaken?
>>>>
>>>> Thx,
>>>> Alex
>>>>
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