[gmx-users] How to restart mdrun at a specific time from checkpoint
jalemkul at vt.edu
Tue Nov 8 11:58:04 CET 2016
On 11/7/16 11:37 PM, 张慧玲 wrote:
> But the -cpi option will restart mdrun from checkpoint at time 46840ps, I want to start from a previous time, for example 45000ps.
Then you need to use the -cpi option to specify the name of the checkpoint file
that contains the state at 45000 ps.
>> 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
>> 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:
>>> 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.
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
More information about the gromacs.org_gmx-users