[gmx-users] ffamber03 RB dihedrals and amb2gmx.pl problem!
gromacs564 at 126.com
Tue Feb 22 03:09:44 CET 2011
I obtained a top file after running the "amb2gmx.pl" script,but I feel some errors in this top file.
The functype of the [dihedral] is 3 in this top file,but the [pairs] part aslo presence in it. And the
manual is point that "with the Ryckaert-Bellemans potential the 1-4 interactions must be excluded
from the non-bonded list." So I think this top file is incorrect?
Force field is amber03 in gmx4.5.1,ligand is disaccharide.
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