VMD-L Mailing List

From: Abhishek TYAGI (atyagiaa_at_connect.ust.hk)
Date: Mon Aug 14 2017 - 06:41:21 CDT

Hi,

ffTK will follow what you have given input. I think when you combine your molecule, you forgot to connect the dihedral information to be input in your parameter file, you need to check it manually.

Thanks

Abhi

Abhishek Tyagi

PhD Student

Chemical and Biomolecular Engineering

Hong Kong University of Science and Technology

Clear Water Bay, Hong Kong

________________________________
From: owner-vmd-l_at_ks.uiuc.edu <owner-vmd-l_at_ks.uiuc.edu> on behalf of RAHUL SURESH <drrahulsuresh_at_gmail.com>
Sent: Monday, August 14, 2017 4:14:35 PM
To: vmd-l_at_ks.uiuc.edu
Subject: vmd-l: ffTK

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