VMD-L Mailing List
From: Akash Banerjee (akashneon_at_gmail.com)
Date: Thu Jan 07 2021 - 16:06:23 CST
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Dear FFTK/VMD developers,
I am trying to optimize dihedrals of a polymer chain that has backbone and
side chain residues. I want to know what is the rule of thumb for
choosing an initial geometry for dihedral parameterization in FFTK :
1. Do I consider the entire polymer ? (making the QM simulations very
expensive and time consuming)
2. Just the 4 atoms that are a part of the dihedral? (very cheap QM
simulations)
3. A fragment of the polymer that contains the 4 dihedral atoms and its
immediate neighbors.
4. Something else?
Thank you.
Kind regards,
Akash
-- akash
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