Dear All,
I'm trying to run MMPBSA-Free Energy Decomposition, but for one of my
ligands, which has a fluorine atom I am getting the following error:
#################################################
Loading and checking parameter files for compatibility...
sander found! Using /opt/amber12/bin/sander
cpptraj found! Using /opt/amber12/bin/cpptraj
Preparing trajectories for simulation...
1 frames were processed by cpptraj for use in calculation.
Running calculations on normal system...
Beginning GB calculations with /opt/amber12/bin/sander
calculating complex contribution...
bad atom type: f
CalcError: /opt/amber12/bin/sander failed with prmtop
2Y1W-MS008_1-com_gas.prmtop!
Exiting. All files have been retained.
#################################################
Does anyone know how to fix this problem?
Thanks,
Renato
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Feb 19 2016 - 13:30:04 PST
