Dear Amber users,
I noticed that the energy terms in the output file of hybrid REMD calculation using Amber 10 is not consistent.
Etot seems to be the total energy of the whole system, while others are energies of the subsystem.
Is there anyway to obtain the potential energy of the whole system?
I post an example output here.
NSTEP = 250 TIME(PS) = 15996.500 TEMP(K) = 291.50 PRESS = 0.0
Etot = -77998.9667 EKtot = 17160.6506 EPtot = -1257.1525
BOND = 43.2327 ANGLE = 128.4559 DIHED = 89.4886
1-4 NB = 59.8044 1-4 EEL = 917.1875 VDWAALS = -58.4719
EELEC = -1937.1081 EGB = -499.7417 RESTRAINT = 0.0000
TEMP0 = 291.8300 REPNUM = 1 EXCHANGE# = 10190
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Best regards,
Ye Mei
ymei.itcc.nju.edu.cn
Institute of Theoretical and Computational Chemistry
Key Laboratory of Mesoscopic Chemistry of MOE
School of Chemistry and Chemical Engineering
Nanjing University
Nanjing 210093
P.R.China
2008-09-29
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Received on Mon Sep 29 2008 - 05:09:13 PDT
