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From: Abhishek TYAGI (atyagiaa_at_connect.ust.hk)
Date: Mon Aug 14 2017 - 06:41:21 CDT
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- In reply to: RAHUL SURESH: "ffTK"
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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
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