On Wed, Jun 29, 2005, Guanglei Cui wrote:
> I didn't do anything new. I only described what I did to fit the
> torsion. Sorry for the confusion. In mmp.nox.top, the 3-fold term has a
> zero pk and it's the only definition for c1-os-p5-o . The original
> 2-fold term was replaced by this specific 3-fold term here.
I guess I am trying to find out *exactly* what you did: the exact leap
commands, the exact frcmod files, etc.
I don't care anything about the particular problem, or about whether terms
are
zero or not. The confusing thing is that you have posted three topology
files
in the past two days. Two of those have *both* two-fold and three-fold
torsions for the C-O-P-O angles. One of the them had *only* the
three-fold
torsion. I'm trying to figure out what is happening.
I think we are thinking about different things. Above you say "the
original
2-fold term was replaced by this specific three-fold term", but that does
*not* seem to be the case: in "b.top" file indicates that the original
2-fold term was replaced by a new *2-fold* term (not by a three-fold
term),
and then the new 3-fold term was added (so that you get both).
I still suspect that when you created the prmtop file with no 2-fold term
at
all, that you actually did something different than what you are
reporting.
But I'd like to be sure.
...thanks...dac
Received on Wed Apr 05 2006 - 23:49:55 PDT
