[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.
>   HELP!
> _______________________________________________
> gmx-users mailing list    gmx-users at 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 gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20061003/db193f65/attachment.html>

More information about the gromacs.org_gmx-users mailing list