VMD-L Mailing List

From: RAHUL SURESH (drrahulsuresh_at_gmail.com)
Date: Mon Aug 14 2017 - 03:14:35 CDT

Long since I am posting the same query in the mailing list and I didn't get
any clear clarification yet.

I am working on molecule parameterization using ffTK. In dihedral scanning
step, as it takes much longer time to do PES calculation as a whole
system(53 atoms), I would like to adapt Divide and Conquer method for
dihedral optimization alone. But in this case when I use the previously
updated parameter file as a source for the fragments(that I have divided)
ffTK generates so many missing parameter errors.

Is my approach towards dihedral parameterization is wrong? 

-- 
*Regards,*
*Rahul Suresh*
*Research Scholar*
*Bharathiar University*
*Coimbatore*