[gmx-users] g_hbond for trajectory without having box information
bipinelmat at gmail.com
Fri Jul 19 07:49:30 CEST 2013
Thanks a lot Prof. David. I will try this.
On Fri, Jul 19, 2013 at 10:45 AM, David van der Spoel
<spoel at xray.bmc.uu.se>wrote:
> 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
>> 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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Thanks and Regards,
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