Hi,
if you want to continue the simulation, you'd better use tpbconv command to
generate a new *.tpr, or if you are using grompp command you have also to have
-c previouse.tpr in the command line, there is no need for *.gro or *.top.
________________________________
From: delara aghaie <[email protected]>
To: Discussion list for GROMACS users <[email protected]>
Sent: Monday, June 11, 2012 9:13 AM
Subject: [gmx-users] MD continuation
Hello
I want to make sure about the command that I use. I have MD result for protein
simulation MD for 1 ns. I want to continue this simulation for longer time.
Check point file should be used for continuation:
grompp -f md.mdp -c md-out.gro -t md.cpt -p topol.top -o md_2.tpr
** md-out.gro is the latest coordinate file that I have after 1 ns MD
simulation
** md.cpt is the output of 1 ns simulation
Is this command line enough to get the appropriate run input file for
continuation?
Thanks for your time
D.M
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