[gmx-users] force field optimization
Andrea C. Vaiana
vaiana at lanl.gov
Tue Oct 3 21:03:00 CEST 2006
I published a program to do this type of things a few years ago...
check it out and see if it matches your needs. It is available on the
cpc web site. There is a version that works with amber and charmm,
should be easy to adapt to Gromacs... or run it with amber and use
the obtained forcefield in gromacs (that's what I do).
AFMM: A molecular mechanics force field vibrational parametrization
A.C. Vaiana1, Z. Cournia, I.B. Costescu and J.C. Smith
Let me know off-list if you have problems/questions.
Andrea C. Vaiana
Post Doctoral Research Associate
Theoretical Biology and Biophysics
Mail stop K710, T-10
Los Alamos, NM 87545
Los Alamos National Laboratory
On Oct 3, 2006, at 6:04 AM, Дмитрий Зленко wrote:
> Hi there!
> I'm interested in obtainning force field parameters from quantum-
> chemical calculations. I have a Hessian (I can calculate it using
> any coordinates set), what should I do then? Actualy, I need to
> automate process of minimization of variances between QM potential
> energy surface and mechanical one. So, may be somewhere exists some
> software, which is able to help me?
> As I understood, ffscan can do something close. But I do
> understand nothing about the format of *.dat file for this utility.
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