Hello Amber users and Developers,
I'm trying to derive parameters for a TI state where the ligand is supposed to disappear from solvent. I have gone through both the TI tutorials A9 and older Amber9 tutorial for toluene disappearance. Given that I'm dealing with a fairly large ligand with 90 atoms, I like to know if there is any straightforward approach to change charges in xleap rather than one by one.
Also does a amber OFF file holds all the information in a prepi or frcmod file?
I really appreciate your help and advice in this regard. Looking forward to hearing from you soon.
Senal
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Received on Thu Sep 17 2020 - 16:00:02 PDT
