Dear AMBER Users,
I am trying to fix the OH bond length of the residue using parmed setBond
command.
I am using the following script
parmed.py example.prmtop
loadRestrt 99.rst
setOverwrite True
setBond :640.OG1 :640.HG1 100 0.96
outparm test.prmtop test01.rst
640 is the residue number, 100 is the force constant and 0.96 is the actual
bond length.
I am not changing the bond just trying the fix the actual bond length using
parmed.
However, the script shows error as "AmberMask: Unrecognized symbol in
residue name parsing".
Kindly advice.
Many Thanks
Balaji
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Received on Mon Mar 14 2016 - 11:30:04 PDT
