[gmx-users] Group virial

[Pedro Alexandre Lapido Loureiro]

> > Dear gmx users,
> > 
> > I want to calculate the virial of a group of atoms.
> > One way would be to rerun the trajectory using a input .tpr and .xtc file
> that
> > contains only the group of interest, SOL for instance.
> > I have used tpbconv to create a SOL.tpr and trjconv to create a SOL.xtc.
> > The problem is that mdrun -rerun crashes with segmentation fault.
> > Does anybody know why?

> tpr might be incorrect. try creating one manually.
> 
Dear David,

But how would I do that in a binary file?

Regards,

Pedro.