[gmx-users] Short simulation
David van der Spoel
spoel at xray.bmc.uu.se
Fri May 6 17:15:30 CEST 2005
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
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:
>> >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???
>> results should be identical to one long simulation.
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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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