[gmx-users] How to restart mdrun at a specific time from checkpoint

[张慧玲]

But the -cpi option will restart mdrun from checkpoint  at time 46840ps, I want to start from a previous time, for example 45000ps.


Hui
> 
> Message: 4
> Date: Mon, 7 Nov 2016 22:14:47 -0500
> From: Justin Lemkul <jalemkul at vt.edu>
> To: gmx-users at gromacs.org
> Subject: Re: [gmx-users] How to restart mdrun at a specific time from
>  checkpoint
> Message-ID: <ddc524b6-9205-dbf2-2c7c-8776e62812e0 at vt.edu>
> Content-Type: text/plain; charset=UTF-8; format=flowed
> 
> 
> 
> On 11/7/16 10:01 PM, ??? wrote:
> > Hi,
> >     my mdrun stopped at 46840ps, I want to restart the mdrun at 45000ps from checkpoint. How could I told the mdrun to do this???
> 
> Supply that checkpoint file to mdrun -cpi.
> 
> http://www.gromacs.org/Documentation/How-tos/Doing_Restarts
> 
> -Justin
>