[gmx-users] MD continuation

Kowsar Bagherzadeh kw_bagherzadeh at yahoo.com
Mon Jun 11 07:20:24 CEST 2012

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 <d_aghaie at yahoo.com>
To: Discussion list for GROMACS users <gmx-users at gromacs.org> 
Sent: Monday, June 11, 2012 9:13 AM
Subject: [gmx-users] MD continuation

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?

Thanks for your time

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