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.
sp...@xray.bmc.uu.se http://folding.bmc.uu.se
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