Hi All, Has any body tried doing parameter refinement using Vaiana's python code called afmm.py?
A.C. Vaiana, Z. Cournia, I.B. Costescu and J.C. Smith, "AFMM: A molecular mechanics force field vibrational parametrization program'", Computer Physics Communications, 167 (2005), pp.34-42. I have done a test run using propene setup that came along with the code and came across a problem. It gives me the same minimum and current sigma value in every steps as: Minimum sigma: 5782.258565, current sigma: 5782.258565 Dose anybody know what might be the problem? With regards, Abu _________________________________________________________________ Be a superhero and win! Play the Iron Man Mashup Game http://www.ironmanmashup.co.uk_______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! 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
