dear amber user,
I am simulating a mixtur solution having urea and water .
I had done minimization with the following input
&cntrl
imin=1,
maxcyc=2500,
ncyc=10,
ntb=1,
ntmin=2,
cut=10.0
/
and after that I had done MD run in NPT with the following input.
&cntrl
imin=0,
ntt=2, tempi=300.0, temp0=300.0,
ntp=1,pres0=1.0 ,taup=2.0,
ntb=2,iwrap=1,
nstlim=100000,dt=.001,
ntpr=1000,ntwx=500, ntwr=500,
cut=15
/
&ewald
ew_type=1
/
then I plot RDF for water O amd Water O . I have attached the ps file of my
RDF ( .satander ,volume ,.carnal all three)
all three plot are similer but not goes to 1 in y-axis ,all have different
valu ?
Why the plot are different ?
any error in my INPUT file?
Thanking you
subrata
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Received on Fri Mar 11 2011 - 20:00:03 PST
