On Tue, Feb 24, 2004, Guanglei Cui wrote:
> I looked at gaff.dat/improper dihedral section and found this
> general term,
>
> X -X -X -X 1.1 180. 2. dac, 10/94
>
> why didn't leap use this for the found improper dihedrals?
Don't know; but let me add a suggestion (maybe you have already done
this):
don't believe what I say, but look at the prmtop file you get to see what
impropers are really there. rdparm will print the torsions in a nice
format,
so you can see what you are "really" getting.
...dac
Received on Wed Apr 05 2006 - 23:50:05 PDT
