[gmx-users] Problem with PME

David van der Spoel spoel at xray.bmc.uu.se
Wed Feb 22 08:43:20 CET 2006

Srikrishna Sureshkumar wrote:
> Dear All
> I am new user to gromacs and i was trying to use the coloumbtype PME.
> When ever I use this type with the integrator Steep the simulation runs 
> for ever. No output is generated it appears like the system is being put 
> in the leep mode.
Are you running this on SGI?

I'm not sure what it could be, the mdp file is fine.

> I am ataching my MDP file. I would like to know if there is any 
> correction I could do so that i can do my simulation properly. At the 
> same time if I use coloubtype cut-off instaed of PME the simulation goes 
> on properly and the only problem is that it does not converge in a 
> single run.
> Thanks and Regards
> S. Srikrishna
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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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