[gmx-users] Extend the simulation

[Elsaid Younes]

Still asks for topol.tpr? Can I have that file


/Elsaid
On 2/20/16 6:49 PM, Elsaid Younes wrote:
>* Hi,
*>>>* If I have this file md_0_1_prev.cpt What is the text exactly? It asks
*>* for topol.tpr
*
I gave you the command-line options that are new to the mdrun command
line.  Run
whatever mdrun you did before, but add -cpi -append.  Doing this is a routine
task, covered on the website and in half a million posts in the archive (Google
is your friend).

-Justin

>* On 2/20/16 5:32 PM, Elsaid wrote:
*>>* * The simulation has the time,  which is time of the wanted
simulation. But the
*>* *>* job was killed by the server.
*>* *
*>* If the simulation terminated prior to completion, you don't need
to operate on
*>* the .tpr file at all.  Just continue from the last checkpoint
*>>* mdrun -cpi -append
*>>* -Justin*


On Sun, Feb 21, 2016 at 1:49 AM, Elsaid Younes <elkhot at gmail.com> wrote:

> Hi,
>
>
> If I have this file md_0_1_prev.cpt What is the text exactly? It asks for topol.tpr
> On 2/20/16 5:32 PM, Elsaid wrote:
> >* The simulation has the time,  which is time of the wanted simulation. But the
> *>* job was killed by the server.
> *
> If the simulation terminated prior to completion, you don't need to operate on
> the .tpr file at all.  Just continue from the last checkpoint
>
> mdrun -cpi -append
>
> -Justin
>
> --
> ==================================================
>
> 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 <https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users> | (410) 706-7441http://mackerell.umaryland.edu/~jalemkul
>
>
>
> On Sun, Feb 21, 2016 at 12:32 AM, Elsaid <elkhot at gmail.com> wrote:
>
>> The simulation has the time,  which is time of the wanted simulation. But
>> the job was killed by the server.
>> /Elsaid
>>
>
>