[gmx-users] Extend the simulation

[Elsaid Younes]

Ok, How can I use md_0_1.tpr instead of topol.tpr

/Elsaid

On Sun, Feb 21, 2016 at 2:59 AM, Elsaid Younes <elkhot at gmail.com> wrote:

> Hi,
>
> The mdrun I did was gmx mdrun -deffnm md_0_1
> I write the command
>  mdrun -cpi md_0_1_prev.cpt -append
>  I tried to use -noappend, but still doesn't work.
>
> /Elsaid
>
> On Sun, Feb 21, 2016 at 2:43 AM, Elsaid Younes <elkhot at gmail.com> wrote:
>
>> 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
>>>>
>>>
>>>
>>
>