Hi everyone,
Im trying to run an mmpbsa calculations with the python script. I have
installed AmberTools 13.
First, i read the tutorial from the webpage.
I have my prmtop file and with cpptraj I created 3 prmtop files: complex,
receptor and ligand (all without solvent or ions). The original one has
both the solvan and ions.
When i try to run the script, tne next message appears:
mmpbsa -O -i pbsa.in -cp Acom.prmtop -rp Amac.prmtop -lp Alig.prmtop -y
eq01.dcd
Loading and checking parameter files for compatibility...
PrmtopError: Inconsistent charge definition for atom 3399!
Exiting. All files have been retained.
I have opened the receptor and the complex prmtop files and check what was
the chatge of that atom. Surprinsingly, it was the same!
The atom is one of the ligand's, previously parametrized through gaff and
charges were calculated from antechamber through resp fitting method.
Any ideas of what's going on?
Thank you so much.
Carlos
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Jun 25 2013 - 10:00:04 PDT
