VMD-L Mailing List

From: Mohan maruthi sena (maruthi.sena_at_gmail.com)
Date: Wed Jul 01 2015 - 12:39:31 CDT

Hi all,
             I am using fftk to get parameters for a organic molecule. In
the last step of parametrization i.e. dihedral fitting, I could not get
proper fit of MME with QM. The MM minima is not coinciding with QM minima
after various refinements (10 kcal above than QM fit) . I have the
following queries:

I have seen the following post in the vmd mailing list
http://www.ks.uiuc.edu/Research/vmd/mailing_list/vmd-l/22627.html.

 1) Is fftk fits the MM dihedral fitting by taking all the parameters into
consideration like bond ,angle, charge?

2) How to find out the parameters that are obstructing the proper fit?

Thanks & Regards,
Mohan