Unfortunately and by mistake, I forgot to use temperature regulating
parameters during starting simulations. Heating and equilibration are fine.
I have checked the out file where parameters are detailed and see no line
describing temperature, but when I see the RMS fluctuation in temperature,
it is maintained almost constant. I was wondering what value of ntt is
taken by default. I am running a simulation under the PBC condition applied.
for reference please see the input parameters
MD run
&cntrl
imin=0,
ntx=5,
irest=1,
nstlim=2500000,
dt=0.002,
ntc=2,
ntf=2,
ntpr=5000,
ntwx=5000,
cut=12.0
temp0=300
ntp=1,
taup=1.0,
ntb=2
/
Please suggest me on this.
Thank you
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Received on Tue Jul 14 2020 - 04:30:04 PDT
