It cannot print that kind of decomposition. To calculate the QM energy in the absence of MM atoms, one could use cpptraj to strip all atoms from the trajectory and parameter files except for the QM region and then reevaluate the gas phase QM energy of each configuration.
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Aug 14 2024 - 07:30:02 PDT
