[gmx-users] Is there any problem of pme in GROMACS3.3?

David van der Spoel spoel at xray.bmc.uu.se
Mon Mar 6 17:14:21 CET 2006

Sui Shen wrote:
> Dear All! I have 2 questions:
> I tried to use PME (order: 6) for my simulation, but it always exploded. 
> When I changed PME to Cut-off, it was OK. Is there any problem about PME 
> in GROMACS3.3?
> In addition, is there any differences between GROMACS-parallel (many 
> processors) and GROMACS-local? I tried a 1ps simulation by using my 
> local machine, and that was fine. However, The system exploded when I 
> used parallel GROMACS as totally the same environment and parameters.
Check the ftp site for an update version of the pme.c file. There is a 
bug in the version in 3.3 for order != 4

You have to be more specific on the parallel problem.

> Thank you!
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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://folding.bmc.uu.se

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