[gmx-users] How to turn 1-3 interactions on?
jwwang at ucdavis.edu
Thu Jun 1 21:37:55 CEST 2006
This has something to do with exclusion list.
I have a special need and have to turn 1-3 interactions on, that is, I
need nobonded interactions (vwd and electrostatic) included in energy
calculations for atoms more than one bond away. I have tried the
following, seems gmx still excludes 1-3 interactions because I have atom
close contacts (less than 0.1 Angstroms)and like-charged atoms looking to
each other, and my system stalls:
(1) assign nrexcl with 1 in [ moleculetype ]
(2) all bonds use function type 6
(3) what else?
More information about the gromacs.org_gmx-users