[gmx-users] Short simulation

[David van der Spoel]

On Fri, 6 May 2005, Anthony Cruz wrote:

>Thank you for your promptly responce. I also have a question. The simulation 
>was run in 6 processors. I need to use the deshuffle files (trp, trr, ect) or 
>I can use the shuffle files??? 
You can use the original input files but you must continue on 6 
processors.

Deshuffling is all the way at the end.

>Thank you .
>
>On Thursday 05 May 2005 11:16 am, David van der Spoel wrote:
>> On Thu, 5 May 2005, Anthony Cruz wrote:
>> >Hi:
>> >I just run a simulation of 10.5 ns but the rms of the protein still
>> > change. I want to know if is possible to continue the simulation from the
>> > end point of the firs one?? which will be the procedure?? could this
>> > affect my results???
>>
>> tpbconv
>>
>> results should be identical to one long simulation.
>>
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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