[gmx-users] a question on trajcat settime

Acoot Brett acootbrett at yahoo.com
Mon Nov 5 05:46:29 CET 2012

Dear All

First I ran a 5 ns MD (md-0ns-5ns), I get md-0ns-5ns.tpr and md-0ns-5ns.cpt,then I extend it for 1 ns by

tpbconv -s tpbconv -s md-0ns-5ns.tpr -extend 1000 -o md-5ns-to-6ns.tpr

mdrun -deffnm md-5ns-to-6ns -cpi md-0ns-5n.cpt 

Then I further extend it for 2 ns by 

tpbconv -s md-5ns-to-6ns.tpr -extend 2000 -o md-6ns-to-8ns.tpr

mdrun -deffnm md-6ns-to-8ns -cpi md-5ns-to-6ns.cpt 

Then I connect the md-0ns-5ns.trr, md-5ns-to-6ns.trr, md-6ns-to-8ns.trr by "trajcat -f md-0ns-5ns.trr, md-5ns-to-6ns.trr, md-6ns-to-8ns.trr -o md-0ns-8ns.trr -settime".

Will you please explain to me on hoe to use "-settime"? Should I input "0,5000,6000"? or something else in order to connect the 3 trr files in time sequence from 0 ns to 8 ns?

I am looking forward to getting your reply.



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