Thanks for your patience.
I think I ignored a crucial question:can ion be ligand to caculate the free energy change£¿£¨More commonly in MMPBSA is small molecule or protein£©.In my situation,ligand is chloride ion.
And I even try to run MD and MMPBSA.py without force field developed by MCPB (so no bad atom type),there is still error:
LengthError: length mismatch in energy vectors
Error occured on rank 0.
Exiting. All files have been retained.
Do you have any advices for me?
Best wishes.
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Apr 13 2015 - 06:00:04 PDT
