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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Received on Sun Oct 21 2007 - 06:07:43 PDT
