[gmx-users] gromacs

[Abid Channa]

thanks Christopher Neale for your suggestion , I have done my simulation successfully

Abid Ali Channa,
Junior Research Fellow,
Lab No.  P-133, Computational Chemistry Unit,
Dr .Panjwani Center for Molecular Medicine and Drug Research,
International Center for Chemical and Biological Sciences,
University of Karachi-75270.
Karachi-Pakistan.
UAN # (92-21) 111-222-292 Ext. (309)
Cell # +923013553051
> From: chris.neale at alum.utoronto.ca
> To: gmx-users at gromacs.org
> Date: Fri, 13 Feb 2015 05:28:09 +0000
> Subject: Re: [gmx-users] gromacs
> 
> (A) modify your .mdp to increase nsteps and then make a new .tpr, then run mdrun -cpi my.cpt files and use the new .tpr file.
> (B) use tpbconv to modify your original .tpr file and then rerun using mdrun -cpi
> (C) simply run as before (though you need -cpi option to mdrun since it is a restart) and give mdrun also the option -nsteps (where 2500000 new steps should give you an additional 5 ns if your timestep is 2 ps).
> 
> 
> ________________________________________
> From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of Abid Channa <abid.channa at hotmail.com>
> Sent: 12 February 2015 23:56
> To: gromacs.org_gmx-users at maillist.sys.kth.se
> Cc: gmx-users at gromacs.org
> Subject: [gmx-users] gromacs
> 
> Hi gromacs users,
> 
> I am working on Sotase A complex simulation, I have done 5 ns simulation,
> I want to extend simulatiom from 5 to 10 ns, is there any person tell me
> extending command quickly? Thanks in advance for Justin Lemkul
> 
> 
> 
> Abid Ali Channa,
> Junior Research Fellow,
> Lab No.  P-133, Computational Chemistry Unit,
> Dr .Panjwani Center for Molecular Medicine and Drug Research,
> International Center for Chemical and Biological Sciences,
> University of Karachi-75270.
> Karachi-Pakistan.
> UAN # (92-21) 111-222-292 Ext. (309)
> Cell # +923013553051
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