[gmx-users] Which coulmbtype?
r.k.badhan at stud.man.ac.uk
Wed Dec 31 13:01:02 CET 2003
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?
School of Pharmacy and Pharmacetical Science
The University of Manchester
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