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AMBER Archive (2004)Subject: AMBER: GB and langevin dynamics
From: Sergio E. Wong (swon9_at_itsa.ucsf.edu)
Dear Amber users;
I'm concerned b/c I ran a GB + langevin dynamics simulation of a short
&cntrl
ntx = 5, irest = 1,
ntpr = 1000, ntwx = 1000,
ntf = 2,
igb = 5,
GAMMA_LN=2
nstlim = 500000,
temp0 = 300.0, tempi = 300.0,
ntt = 3, dtemp = 0.0,
ntc = 2, tol = 0.00001,
&end
the output is:
A V E R A G E S O V E R 500000 S T E P S
NSTEP = 500000 TIME(PS) = 600.000 TEMP(K) = 312.64 PRESS = 0.0
a few nanoseconds later...
A V E R A G E S O V E R 500000 S T E P S
NSTEP = 500000 TIME(PS) = 5100.000 TEMP(K) = 313.29 PRESS = 0.0
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