Hi all,
I have been running some REMD in explicit solvent and using gamma_ln=2.0, I
have however noticed that most of the papers I see use a value of 1.0 and I
was wondering if this can cause some problems if the thermostat is not very
strong. I just want to hear what people think about this. Also I see that
high temperature calculations (up to 600K) is reported in the literature but
most do not state that restraints are used to avoid cis-trans isomerisation,
is this the best thing to do?
The following is a full input file one one replica
&cntrl
imin = 0,
irest = 1,
ntx = 5,
ntb = 1,
cut = 10,
ntc = 2,
ntf = 2,
ntt = 3,
gamma_ln = 2.0,ig=20459,temp0=510.2,
nstlim = 125, dt = 0.002,
nmropt=1,
numexchg=40000,
ntpr = 250, ntwx = 250, ntwr = 1000,iwrap=1
/
&wt TYPE='END'
/
DISANG=model.MAKERST
Thanks
Lekpa.
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Received on Mon Sep 06 2010 - 17:00:03 PDT
