Hi Jarrod.
I recentry had same quastion in this mailing list.
I get the advice to study the paper...
T.P.Straatsma & H.J.C. Berendsen, JCP, 89(9), 1988, 5876-5886.
S.Koneshan, ..., & S.H.Lee, JPC B, 102, 1998, 4193-4204.
and
"J.Aqvist, J.Phys.Chem.1990, 94, 8021-8024"
etc.
I am reading the paper and I have the next question 'how adapte the
parameter to parm94.dat'.
Jarrod Smith wrote:
>
> Does anybody have parameters (or even better, a LEaP library) for
> calcium +2 ion? Also, can someone point me to information about
> creating counterions in LEaP? A quick look through the manual didn't
> yield anything.
>
> Thanks in advance
>
> Jarrod A. Smith
> Research Asst. Professor, Biochemistry
> Assistant Director, Center for Structural Biology
> Computation and Molecular Graphics
> Vanderbilt University
>
> jsmith_at_structbio.vanderbilt.edu
Received on Tue Aug 01 2000 - 23:20:06 PDT
