VMD-L Mailing List

From: Aaron Oakley (aarono_at_uow.edu.au)
Date: Tue Dec 29 2020 - 18:03:21 CST

"The CHARMM General Force Field (CGenFF) program performs atom typing and assignment of parameters and charges by analogy in a fully automated fashion.”

https://urldefense.com/v3/__https://cgenff.umaryland.edu/__;!!DZ3fjg!rN6OeQn994FaNGqktxoYeBrRy6Pd5YarloOotIaGVMkHQFmgFkRaQKHw7yHhcWJQFQ$

On 30 Dec 2020, at 9:03 am, Smith, Harper E. <smith.12510_at_buckeyemail.osu.edu<mailto:smith.12510_at_buckeyemail.osu.edu>> wrote:

Hi mailing list,

Is there a way I could parameterize ADP-ribosylated arginine (preferably in CHARMM)? I have seen tutorials for parameterizing ligands, but this is more complicated since it will be a modification to a standard residue, right?

Could I get away with trying to combine ADP and arginine parameters by analogy? Any advice is appreciated!

Best,
Harper Smith