On Thu, Sep 05, 2019, 东庚 wrote:
>
> 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
>
>I could understant the Etot=EKtot + EPtot, then how to calculate the
>EKtot and EPtot? Whether the Etot including the EXTERNESCF?
What happens if you just add up all the numbers between BOND and
EXTERNESCF (inclusive)? What other attempts have you made to answer the
question about whether or not Etot includes EXTERNESCF?
....dac
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Received on Thu Sep 05 2019 - 06:00:02 PDT
