[gmx-users] Which coulmbtype?

Raj Badhan r.k.badhan at stud.man.ac.uk
Wed Dec 31 13:01:02 CET 2003

Dear All,
I'm a little confused as to which coulmbtype to use in my md 
 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?
Many thanks,

Raj Badhan
Postgraduate researcher
School of Pharmacy and Pharmacetical Science
The University of Manchester
Manchester, UK.

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