[gmx-users] g_hbond for trajectory without having box information
David van der Spoel
spoel at xray.bmc.uu.se
Fri Jul 19 07:15:33 CEST 2013
On 2013-07-19 06:26, bipin singh wrote:
> Hello all,
> I was using g_hbond to calculate H-bonds for a trajectory made from several
> individual snapshots from MD simulation, but because this trajectory does
> not have the coordinates/information for simulation box, g_hbond is giving
> the following error:
> Fatal error:
> Your computational box has shrunk too much.
> g_hbond_mpi can not handle this situation, sorry.
> Please let me know, if there is any way to rectify this error.
you can add a box to your trajectory using trjconv.
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
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