Dear All,
I have run the QMMM MD simulation, but I confused with the output file
Etot = -1940801.1271 EKtot = 79034.1702 EPtot = -2019835.2973
BOND = 53850.8249 ANGLE = 3422.5176 DIHED = 5487.4375
1-4 NB = 1484.8322 1-4 EEL = 16727.2672 VDWAALS = 50557.4534
EELEC = -391854.3457 EHBOND = 0.0000 RESTRAINT = 45.4851
EXTERNESCF= -1759556.7695
EAMBER (non-restraint) = -2019880.7823
I could understant the Etot=EKtot + EPtot, then how to calculate the EKtot and EPtot? Whether the Etot including the EXTERNESCF?
Best,
Geng
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Received on Thu Sep 05 2019 - 03:00:01 PDT
