[AMBER] Amber TI - crgmask

From: Delwakkada Liyanage, Senal Dinuka <sdd313.msstate.edu>
Date: Wed, 28 Oct 2020 16:02:42 +0000

Dear Amber users,

I have a doubt about using crgmask flag in thermodynamic integration. In a decharging step, if I use crgmask for my ligand, does that mean my ligand charges are already zero?
Also, if my timask1=':ligand_resname', what should be the timask2?

Thank you

Senal
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Oct 28 2020 - 09:30:03 PDT