AMBER Archive (2007)

Subject: Re: AMBER: Simulation died due to lack of disk space

From: Samantha Kaye (samantha.kaye_at_pharmacy.ac.uk)
Date: Fri Oct 19 2007 - 04:23:33 CDT

Thanks Bill, it looks like I'll have to rerun it. Can you tell me, is
there a way to stop the restart file overwriting? Perhaps it's possible
to dump it out every, say, 1ns.

Sam

Bill Ross wrote:
>> In theory you could read the mdcrd trajectory file into ptraj
>> (tell it the frame you want) and then have it write you a restart file. Note
>> though that this trajectory will not be continuous given the fact that you
>> will effectively randomize the velocities at this point.
>>
>
> I.e. you will be re-equilibrating.
>
> Bill
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-- 
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Dr Samantha Kaye
The School of Pharmacy
University of London

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