[gmx-users] extend a simulation just with xtc file

[Adriana Garro]

:-(  ok
Thanks, I will have to run this simulation again.
Bye

Adriana

***********************************************************
Dra. Adriana D. Garro
Química Medicinal
Facultad de Química, Bioquímica y Farmacia
Universidad Nacional de San Luis
IMASL-CONICET
San Luis, Argentina

Tel..............:+54 266 4424689  int 6153
e-mail...: adgarro at unsl.edu.ar
e-mail...:  adrianagarrosl at gmail.com


**********************************************************

2015-08-31 23:17 GMT-03:00 Justin Lemkul <jalemkul at vt.edu>:

>
>
> On 8/31/15 11:52 AM, Adriana Garro wrote:
>
>> Dear Gromacs users,
>>
>> My 100 ns simulation finish but in a wrong way, I knew it when I tried to
>> use an analizing tool and the message was the next one
>>
>> Fatal error:
>> Magic Number Error in XTC file (read 0, should be 1995)
>>
>> It seems that this kind of error is  related to the network file system.
>> My first attempt was restart (I am using gromacs 4.5.5)
>> mdrun -s topol.tpr -cpi state.cpt
>> but of course it finished immediately then I realized that the number of
>> steps was reached.
>>
>> I did a copy of the md.xtc file  while it was running in order to see how
>> things were going on, aproximately at 85 ns, so I would like to know if it
>> is possible to extend my simulation using this 85ns xtc file. (without
>> having cpt file)
>>
>>
> The .xtc has nothing useful about the state of the simulation.  A set of
> coordinates is inadequate for properly continuing a simulation.
>
> -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 | (410) 706-7441
> http://mackerell.umaryland.edu/~jalemkul
>
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