[gmx-users] tpr of extend simulation

Mark Abraham mark.j.abraham at gmail.com
Fri May 24 08:35:01 CEST 2013

Use gmxcheck to compare those .tpr files. They should show only the number
of steps differ. So for the purposes of g_hbond knowing the topology, the
two tpr files are equally useful.


On Fri, May 24, 2013 at 8:25 AM, maggin <maggin.chen at gmail.com> wrote:

>  Hi, I run MD production 10ns, and get file: md_0_1.trr, md_0_1.tpr
> but simulation time is not enough, so I extend the time to 20ns,
> tpbconv -s md_0_1.tpr  -extend 10000  -o md_0_1_next1.tpr
> and get file:  traj.trr, md_0_1_next1.tpr
> trajectory cconnection : trjcat -f md_0_1.trr traj.trr -o traj_all_md.trr
> So, I have a question when I analysis trajectory use g_hbond
> g_hbond -f traj_all_md.trr -s md_0_1_next1.tpr -num bovin_hnum.xvg
> at here I use md_0_1_next1.tpr,  if is it right ?  I have some not sure
> Thank you!
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