Re: [gmx-users] force field optimization

[Andrea C. Vaiana]

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 program  A.C. Vaiana1, Z. Cournia, I.B. Costescu and J.C. Smith Let me know off-list if you have problems/questions. Andrea -- 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.   HELP! _______________________________________________ gmx-users mailing list    gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED]. Can't post? Read http://www.gromacs.org/mailing_lists/users.php

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