Hi All,
I want to heat my system slowly to prevent artifacts generation. I run the
below mentioned script for initial heating equilibration. But still the
system got heated up very quickly and within 3ps interval the temprature
reaches to 276 K. i need help regarding heating the system slowly.
&cntrl
imin = 0,
irest = 0,
ntx = 1,
ntb = 1,
cut = 10.0,
ntr = 1,
ntc = 2,
ntf = 2,
tempi = 0.0,
temp0 = 300.0,
ntt = 3,
gamma_ln = 1.0,
nrespa=2,
nstlim = 100000, dt = 0.002,
ntpr = 100, ntwx = 100, ntwr = 1000,
/
Keep Protein fixed with weak restraints
10.0
RES 1 122
END
END
--
Hirdesh
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Received on Fri Sep 03 2010 - 02:00:04 PDT
