[gmx-users] on tpbconv

Acoot Brett acootbrett at yahoo.com
Sun Sep 30 05:18:24 CEST 2012

Dear All,

for my original MD, based on mdp file the total time is 500 ps. After it finished,  I have decided to extend the MD run to 2.5 ns.

I think the following command should be used:

tpbconv -s original500ps.tpr -extend 2000 -o md-0.5ns-to-2.5ns.tpr

But as for in the original mdp file the total time is 500 ps,is the "-extend 2000" workable in the "tpbconv -s original500ps.tpr -extend 2000 -o md-0.5ns-to-2.5ns.tpr"? Do I need to change the total time in the original mdp file from 500 ps to 2000 ps or a time period longer than 2000 ps, after the original 500 pd finished, in order to make "tpbconv -s original500ps.tpr -extend 2000 -o md-0.5ns-to-2.5ns.tpr" workable?

I am looking forward to getting your reply.



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