[gmx-users] force field optimization
d_zlenko at mail.ru
Tue Oct 3 14:04:30 CEST 2006
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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