[gmx-users] tpr of extend simulation
maggin
maggin.chen at gmail.com
Fri May 24 08:25:39 CEST 2013
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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