Hi Kenneth,
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.
Thank you for the help
Sam
________________________________
From: Kenneth Huang <khuang8.student.gsu.edu>
Sent: 01 February 2022 17:54
To: AMBER Mailing List <amber.ambermd.org>
Subject: Re: [AMBER] Modifying prmtop/inpcrd files
Hi,
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
Best,
Kenneth
________________________________
From: Sam Walsworth (Researcher) <Sam.Walsworth.hud.ac.uk>
Sent: Tuesday, February 1, 2022 11:10 AM
To: AMBER Mailing List <amber.ambermd.org>
Subject: [AMBER] Modifying prmtop/inpcrd files
Hello all,
If I suspect my prmtop file is missing bond/angle parameters etc, is there a way to manually add these in here if I'm unable to parameterise these with leap? If so, are there resources available online to help guide through all the information present in the prmtop file?
Thank you in advance,
Sam
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Received on Wed Feb 02 2022 - 18:00:03 PST
