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From: Joel Subach (mjsubach_at_alumni.ncsu.edu)
Date: Mon Oct 21 2024 - 06:24:11 CDT
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Hello VMD Forum:),
Towards the above topic, I had input a psf File exhibiting a -2 charge
and a PDB File with no charge exhibited, yet the .inp file generated
via ffTK was the below that I amended to Charge -2.
%coords
CTyp xyz
Charge 0
Mult 1
Units Angs
coords
Does ffTK via default generate this 0 Charge and Mult 1 regardless of the
psf -2 charge input, where the user is then needed to modify the file, or
is it maybe my below PDB File title in bold, also generated via
ffTK, indicating a 0 charge (I believe the 0s in the title are not
indicating charge)?
*CRYST1 0.000 0.000 0.000 90.00 90.00 90.00 P 1 1
*ATOM 1 O1 14C X3032 101.707 104.249 71.821 0.00 0.00 X O
ATOM 2 C1 14C X3032 102.417 105.290 71.825 0.00 0.00 X C
Thanks if you know:),
Joel 🚀
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