Dear Amber,
I'd like to make *.xvv file with 1D-RISM.
When I tried to TP3 water with PSE3, It was success.
However when NaOH or other solvent was existed, It doesn't work any more.
I need other solvent xvv file with PSE3.
What do you think I misunderstood?
Thank you
---------
#!/bin/csh -f
cat > NaOH253.inp <<EOF
&PARAMETERS
OUTLST='x', THEORY='DRISM', CLOSUR='PSE3',
!grid
NR=16384, DR=0.025, routup=384, toutup=0,
!MDIIS
NIS=20, DELVV=0.1, TOLVV=1.e-10, MDIIS_RESTART=30,
!iter
KSAVE=-1, KSHOW=1, maxste=10000,
!ElStat
SMEAR=1, ADBCOR=0.5,
!bulk solvent properties
TEMPER=253, DIEps=78.497,
NSP=3,
/
&SPECIES
!SPC/E water
DENSITY=55.296d0,
MODEL="$AMBERHOME/dat/rism1d/model/TP3.mdl"
/
&SPECIES
DENSITY=2.0d0,
MODEL="$AMBERHOME/dat/rism1d/model/Na+.mdl"
/
&SPECIES
DENSITY=2.0d0,
MODEL="./OH.mdl"
/
EOF
rism1d NaOH253> NaOH253..out
ᐧ
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Received on Mon Feb 11 2019 - 02:00:02 PST
