Dear AMBER Experts,
In Tutorial A7 for REMD calculation (input file is listed below), I noted that cut =999.0 and rgbmax=999.0 was used, but in tutorial 1, cut = 12.0 was used for GB calculations. I found both tutorial A7 and 1 are also done at GB solvent envirnoment. Could you mind teach me why such a large cut value should be used in REMD calculation?
Many thanks,
Catherine.
========================================Equilibration
&cntrl
irest=0, ntx=1,
nstlim=500, dt=0.002,
irest=0, ntt=3, gamma_ln=1.0,
temp0=XXXXX, ig=RANDOM_NUMBER,
ntc=2, ntf=2, nscm=1000,
ntb=0, igb=5,
cut=999.0, rgbmax=999.0,
ntpr=100, ntwx=1000, ntwr=100000,
nmropt=1,
numexchg=1000,
/
&wt TYPE='END'
/
DISANG=ala10_chir.dat=====================================
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Received on Mon Sep 12 2011 - 00:00:03 PDT
