Hi Eugene,
What do you mean ‘it doesn’t work any more’? Are you receiving an error? Does it fail to converge? Details are important.
TL
> On Feb 11, 2019, at 1:31 AM, Eugene huh <eugeneh55.gmail.com> wrote:
>
> 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 - 10:30:06 PST
