Hi,
I have performed a few ALA scanning calculations, and it works well for all
but one mutation.
When I look through the file "_MMPBSA_mutant_ligand_pb.mdout"
I find lines with VDW values out of range spread out through the file:
VDWAALS = ************* EEL = -45.9452 EPB = -939.3608
It is a simple isoleucine to alanine mutation and this has worked for other
residues that I have mutated.
What can I do? Is there something that I am overlooking?
I am using AMBER 11 and AMBERTOOLS 1.4
Best,
Jesper
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Apr 28 2011 - 00:30:03 PDT
