[gmx-developers] exclude certain atoms from virial calcs

[Berk Hess]

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
>>>
>>> _______________________________________________
>>> gmx-developers mailing list
>>> gmx-developers at gromacs.org
>>> http://lists.gromacs.org/mailman/listinfo/gmx-developers
>>> Please don't post (un)subscribe requests to the list. Use the 
>>> www interface or send it to gmx-developers-request at gromacs.org.
>>>   
>>>       
>>   
>>     
>
>
> _______________________________________________
> gmx-developers mailing list
> gmx-developers at gromacs.org
> http://lists.gromacs.org/mailman/listinfo/gmx-developers
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-developers-request at gromacs.org.
>