Hi, All,
How is temperature in Amber simulations calculated in the output? I
have a highly distance restrained system and the temperature is a lot
lower than the input temperature. From this, I imagine that it is
calculated using the velocities, but I am not sure. Below is an example
of the output.
NSTEP = 9800 TIME(PS) = 9.800 TEMP(K) = 16.06 PRESS
= 0.0
Etot = -43872.0424 EKtot = 967.0682 EPtot =
-44839.1106
BOND = 799.4533 ANGLE = 2653.2592 DIHED = 12042.8811
1-4 NB = 4164.1652 1-4 EEL = 53895.0746 VDWAALS =
-10988.7877
EELEC = -92473.1031 EGB = -15270.6019 RESTRAINT =
338.5487
EAMBER (non-restraint) = -45177.6593
The input temperature here is about 400K. Thank you in advance.
Much appreciated,
Audie
--
Dr. Arthur "Audie" Roberts, Ph.D.
University of Georgia
Department of Pharmaceutical and Biomedical Sciences
240 W. Green St.
Pharmacy South, Room 424
Athens, GA 30602
email: audie.uga.edu
alt: aroberts99163.yahoo.com
office: 706-542-7787
lab: 706-542-5979
fax: 706-542-5358
cell: 206-850-7468
skype=aroberts92122
For urgent matters, text me at 206-850-7468.
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Received on Thu Jul 10 2014 - 13:30:02 PDT
