Hello,
I used MOE (chemical computing group) to save docked complex which is used
to prepare prmtop and inpcrd file. From MOE, I saved ligands as mol2 file
which were used to make frcmod file and ligand library(LIG.lib). Can we
compare the charges in ligand library (LIG.lib) and those in ligand.mol2 ?.
Should they be same for every atom ?
can we check somewhere whether the charges we applied to ligand are being
used during simulation ?
Thank you
kamlesh
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Sep 19 2011 - 23:00:04 PDT
