[gmx-users] Which coulmbtype?

David van der Spoel spoel at xray.bmc.uu.se
Sun Feb 29 22:49:01 CET 2004

On Wed, 2003-12-31 at 13:00, Raj Badhan wrote:
> Dear All,
> I'm a little confused as to which coulmbtype to use in my md 
> simulations.
> >From what I understand, PME generally is the method of choice, if 
> somewhat slower then cutoff. However, with my simulations I 
> always seem to get the box exploding or nan errors during 
> simulations with ATP in a water box. I've checked my system and 
> there are no bad contacts.
> Can anyone suggest any suitable parameters that work for them 
> when using ligands such as ATP?

this does not depend on ligands etc. you may want to reduce your tau_p
or check compressibility...

> Many thanks,
> Raj Badhan
> Postgraduate researcher
> School of Pharmacy and Pharmacetical Science
> The University of Manchester
> Manchester, UK.
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David van der Spoel, PhD, Assist. 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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