Dear all,
I have equilibrated my MD simulation using NPT. Now for the calculation i
used NVE ensemble , for this i used following input -
&cntrl
imin=0
irest=1,
ntx=7,
ntb=1,
cut=6.0,
ntr=0.
ntc=2,
ntf=2,
ntt=0,
ntp=0,
nstlim=4000000,
dt=0.0005,
ntpr=1000,
ntwx=1000,
ntwr=1000, ntwe=1000,
ioutfm=1
after run, i check the energy and temperature graph and it show that the
energy and temperature are decreasing as the md job proceeding. Now i want
to know that what is wrong with this and what are the possible solution for
this bug.
Thanking you in advance.
--
Robin Jain
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Received on Sun Dec 21 2014 - 22:00:02 PST
