[gmx-users] a question on rerun MD after computer crash

[Acoot Brett]

Dear All,

For the MD extension purpose by "mdrun -s OUT_PUT.tpr -cpi md-0-1_prev.cpt" as discussed in the following e-mail, will you please tell me the difference between md-0-1_prev.cpt and md-0-1.cpt?

I want to know the difference enven  minor.

I am looking forward to getting your reply.

Cheers,

Acoot



--- On Wed, 6/2/13, Emanuel Birru <Emanuel.Birru at monash.edu> wrote:

> From: Emanuel Birru <Emanuel.Birru at monash.edu>
> Subject: RE: [gmx-users] a question on rerun MD after computer crash
> To: "'Discussion list for GROMACS users'" <gmx-users at gromacs.org>
> Received: Wednesday, 6 February, 2013, 4:01 PM
> Hi Acoot,
> 
> Better to use the following command
> 
> tpbconv -s md-0-1.tpr -extend (PUT HOW LONG YOU WANT TO RUN
> IN ps HERE) -o OUT_PUT.tpr
> mdrun -s OUT_PUT.tpr -cpi md-0-1_prev.cpt 
> 
> You have to use your own proper naming and do not forget to
> put how long you should extend it in picosecond (for example
> if you want to extend for 4ns you should put 4000).
> 
> Cheers,
> EB
> 
> -----Original Message-----
> From: gmx-users-bounces at gromacs.org
> [mailto:gmx-users-bounces at gromacs.org]
> On Behalf Of Acoot Brett
> Sent: Wednesday, 6 February 2013 3:50 PM
> To: Discussion list for GROMACS users
> Subject: [gmx-users] a question on rerun MD after computer
> crash
> 
> Dear All,
> 
> I have run a 5 ns MD by
> 
> mdrun -deffnn md-0-1
> 
> After about 1 ns the computer was out of power by accident.
> I tried to continue run the MD. From the on-line material
> there is a method "mdrun -s topol.tpr -cpi state.cpt".
> 
> But by the above mdrun -deffnn md-0-1, I find I got 2 cpt
> files, one is md-0-1.cpt, one is md-0-1-prev.cpt.
> 
> In order to continue my MD, will you please suggest I use
> 
> mdrun -s md-0-1.tpr -cpi md-0-1.cpt, or I use
> 
> mdrun -s md-0-1.tpr -cpi md-0-1-prev.cpt?
> 
> I am looking forward to getting your reply.
> 
> Cheers,
> 
> Acoot
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