[gmx-users] Extending umbrella sampling window

[Steven Neumann]

On Mon, Apr 23, 2012 at 6:45 PM, Justin A. Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 4/23/12 1:38 PM, Steven Neumann wrote:
>
>> Dear Gromacs Users,
>>
>> My job failed on the cluster and I would like to run in from the
>> checkpoint time
>> created:
>>
>> mdrun -s umbrella0.tpr -cpi umbrella0.cpt -deffnm umbrella0 -pf
>> pullf-umbrella0.xvg -px pullx-umbrella0.xvg
>>
>> Will existing files pullf-umbrella0.xvg  and pullx-umbrella0.xvg be
>> updated as
>> the command for the initial run is:
>>
>> mdrun -s umbrella0.tpr -deffnm umbrella0 -pf pullf-umbrella0.xvg -px
>> pullx-umbrella0.xvg
>>
>>
> I see no reason why they wouldn't be.  Is there some problem when
> executing the appending run?
>
> -Justin
>


I am using 4.5.4. and -append is default. I am curious because I submit a
script and only 3 out 6 files are copied back to my working directory,
everything else is lost as only in temporary directly jobs can be run. No
clue what is happening.

Steven

>
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> ==============================**==========
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> Justin A. Lemkul
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> ICTAS Doctoral Scholar
> MILES-IGERT Trainee
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.**vt.edu/Pages/Personal/justin<http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin>
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