[gmx-users] MD continuation
Mark.Abraham at anu.edu.au
Mon Jun 11 07:51:24 CEST 2012
On 11/06/2012 2:43 PM, delara aghaie wrote:
> 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
> ** md.cpt is the output of 1 ns simulation
> Is this command line enough to get the appropriate run input file for continuation?
Depends what your .mdp contains. See
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