VMD-L Mailing List

From: saeed amini (aminisaeed1_at_gmail.com)
Date: Sun Jun 18 2017 - 07:37:51 CDT

Hi Everyone

As I understood, fftk propose to obtain dihedral parameters including
nonpolar hydrogen atoms of our own molecule by available data in cgenff.
Unfortunately, neither cgenff support my dihedral angle including nonpolar
hydrogen atoms nor paramchem provides data with acceptable penalty
{penalties are about 50}. Hereby I would like to inform me that
either should I optimize them in fftk or there is another way to obtain
them. any suggestion is appreciated.

Best Regards