Dear Sir or Madam,
It’s my great honour to contact with you.
For my project, I want to obtain some information from trajectories or .out files, which are intramolecular potential energy of the solute, total potential energy of the solute, radius of gyration and solvent-accessible surface area, and also LJ potential and electrostatic components split from potential energy. Do you have any advice to deal with that?
What’s more, could you provide me with the instructions of the meanings of the parameters in the .out files? As shown below, what are the precise meanings of all those abbreviations? I know some of them are obvious but the others are not. And I’ve searched for this thing for a long time but still not found the answers satisfied…So I finally wrote this email and look forward to getting some hints from your side.
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check COM velocity, temp: 0.000061 0.00(Removed)
NSTEP = 1000 TIME(PS) = 1012.000 TEMP(K) = 295.72 PRESS = 45.7
Etot = -39149.7466 EKtot = 9826.3838 EPtot = -48976.1304
BOND = 267.9221 ANGLE = 803.9870 DIHED = 1000.0215
1-4 NB = 341.9700 1-4 EEL = 4318.7313 VDWAALS = 6154.4940
EELEC = -61863.2564 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 4389.2990 VIRIAL = 4227.8727 VOLUME = 163472.1009
Density = 1.0140
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Thank you very much in advance!
Kind regards,
Zhonghua XIA • PhD Candidate
Institute of Structural Biology
Helmholtz Zentrum Muenchen
German Research Center for Environmental Health
Ingolstaedter Landstrasse 1
D-85764 Neuherberg, Germany
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Received on Fri Jul 27 2018 - 04:30:03 PDT
