Dear users£º
I have found a confusing things when I doing the Replica exchange molecular dynamics . Here is the input and error informations.
============input==============
&cntrl
irest=0, ntx=1,
nstlim=500, dt=0.002,
irest=0, ntt=3, gamma_ln=1.0,
temp0=355.46, ig=30251,
ntc=2, ntf=2, nscm=500,
ntb=0, igb=5,gbsa=1,
cut=999.0, rgbmax=999.0,
ntpr=500, ntwx=500, ntwr=10000,
ibelly=1,
bellymask=":CAL,PO4,OHN"
nmropt=1,
numexchg=1000,
/
&wt TYPE='END'
/
DISANG=chir.dat
=========error infos========
Either use a different thermostat or avoid using ibelly.
ither use a different thermostat or avoid using ibelly.
==========================================
However, when I doing the conventional MD with GB model and ntt=3 , the conflict between ibelly and igb will not exist.
Any help is greatly appreciated. Thank you!
Jingfeng Huang
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Received on Sat Jan 17 2015 - 06:30:03 PST
