[gmx-users] AFMM parameter refinement

[Abu Naser]

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