[gmx-users] Group virial
Pedro Alexandre Lapido Loureiro
paloureiro at biof.ufrj.br
Mon Aug 18 21:49:00 CEST 2003
> > 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
> > 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.
But how would I do that in a binary file?
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