Hi,
I am having a hard time making rism1d converge for a methanol/water
mixture solvent at room temperature.
The mdl files of water and methanol are from the existing folder
under $AMBERHOME/dat/rism1d/model. The parameter input file is shown below.
&PARAMETERS
OUTLST='GU', THEORY='DRISM', CLOSUR='KH',
!grid
NR=16384, DR=0.025, routup=384, toutup=0,
!MDIIS
NIS=20, DELVV=0.3, TOLVV=1.e-12,
!iter
KSAVE=-1, KSHOW=1, maxste=10000,
!ElStat
SMEAR=1, ADBCOR=0.5,
!bulk solvent properties
TEMPER=298, DIEps=46.81,
NSP=2
/
&SPECIES
DENSITY=0.1719d0,
MODEL="$AMBERHOME/dat/rism1d/model/SPC.mdl"
/
&SPECIES
DENSITY=0.1719d0,
MODEL="$AMBERHOME/dat/rism1d/model/MOH.mdl"
/
I really appreciate your time. Thank you.
--
Best regards,
------------------------
Shijie Sheng
UCR CEE Department
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Received on Mon Jul 11 2016 - 17:00:03 PDT
