(unknown charset) [AMBER] how to read the outup file of QMMM MD simulation with Amber combined with Gaussian (Geng Dong)

From: (unknown charset) 东庚 <gdong.stu.edu.cn>
Date: Thu, 5 Sep 2019 09:50:36 +0000

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
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