[AMBER] Perturbing charges

From: Delwakkada Liyanage, Senal Dinuka <sdd313.msstate.edu>
Date: Thu, 17 Sep 2020 22:30:08 +0000

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.

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Received on Thu Sep 17 2020 - 16:00:02 PDT
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