Hi All,
A question on temperature coupling option of ntt=1 when gb is used in
sander of amber8. Is it normal that the average temperature is not equal
to the target temperature as set by temp0 when the simulation system is
very small, less than 300 atoms?
Here is the input file:
&cntrl
IMIN = 0,
NTX = 5, IREST = 1, NTRX = 1,
NTPR = 100, NTWX = 100, NTWR = 2000,
NTF = 3, NTB = 0, IGB = 1, CUT = 9999.,
NSTLIM = 1000, DT = 0.002, NSCM = 500,
TEMP0 = 300, TEMPI = 300, NTT = 1, TAUTP = 1.0,
NTC = 3, TOL = 0.0001,
&end
All the best,
Ray
--
====================================================
Ray Luo, Ph.D.
Department of Molecular Biology and Biochemistry
University of California, Irvine, CA 92697-3900
Office: (949)824-9528 Lab: (949)824-9562
Fax: (949)824-8551 e-mail: rluo.uci.edu
Home page: http://rayl0.bio.uci.edu/rayl/
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Received on Wed Apr 05 2006 - 23:50:04 PDT
