[AMBER] rdf plot

From: subrata paul <paul.subrata34.gmail.com>
Date: Sat, 12 Mar 2011 07:54:29 +0400

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
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