[gmx-users] MD continuation
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
gmx-users mailing list gmx-users at gromacs.org
Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-request at gromacs.org.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users