On Thu, Feb 03, 2022, Sam Walsworth (Researcher) wrote:
>>I think what you might want is parmed- you can add dihedrals by
>>addDihedral, and I think you can add bonds/angles by setBond and
>>setAngle? It's been a while since I've done it, but an example for an extra
>>dihedral could be like
>>
>>addDihedral :9.N1 :1.C6 :1.C5 :1.C4 0.0 2.0 1.2
>Yes, this looks like it could be the solution. Do you have any
>guides/walkthroughs of how to use it? I've tried to go through the github
>but found myself getting confused with exactly how to load it correctly and
>correct syntax etc.
Can you say what you tried, and what didn't work? You don't need github:
the parmed program is a part of AmberTools. Type "parmed" on the command
line, then "help" at the prompt, followed by "help <command>" for help on
specific commands. Section 15.2 in the Manual has more detailed
explanations, and section 15.2.3 has a number of commented examples. I hope
these will help.
....dac
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Received on Thu Feb 03 2022 - 04:00:02 PST
