[gmx-users] continual running
chiloo77 at yahoo.com
Mon Aug 8 08:20:09 CEST 2005
How can i countinue the running of next MD with the last configuration of previous MD (i use the Gromacs version 3.1.1). if I ran MD 1000 ps already, and i'd like to run more 1000 ps with the last configuration of the previous MD (so, the last configuration (.gro file )at 1000ps of the previous MD is the same as the 1st configuration at 0 ps of the next MD, that's right?)
I tried to use normal step to run the next MD, but the velocity seems not to be the same.
this is my brief procedure:
-extract the configuration at 1000 ps of previous MD: trjconv -f traj.trr -s md.tpr -o md-1000.gro -b 1000
-use grompp to prepare the new file.tpr: grompp -f md.mdp -c md-1000.gro -p top.top -o md2.tpr
-run MD: mdrun -s md2.tpr -o traj.trr -c pmd2.gro -g md2.log -e md2.edr &
Please check it for me, what's wrong ?
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