---------- Forwarded message ---------
From: angad sharma <angadsharma54.gmail.com>
Date: Wed, Jan 6, 2021 at 7:37 PM
Subject: Fwd: copper RISM
To: <david.case.rutgers.edu>
---------- Forwarded message ---------
From: angad sharma <angadsharma54.gmail.com>
Date: Wed, Jan 6, 2021 at 7:28 PM
Subject: copper RISM
To: preeti pandey <preetipandey2806.gmail.com>
To take LJ parameters of copper i have taken it from a paper(this paper is
attached below).
Ions R min /2 (Å) ε(kcal/mol)
Cu2+ 1.033 0.0427
while making the copper model i.e. CU.mdl i have written as
%FLAG LJEPSILON
%FORMAT(5e16.8)
4.27000000e-02
%FLAG LJSIGMA
%FORMAT(5e16.8)
1.03300000e+00
below i am attaching the my input file for rism1d and on running this it is
giving the following error
At line 236 of file rism1d.F90 (unit = 10, file = 'TP_CU.inp')
Fortran runtime error: End of file
runrism2d.sh: line 55: goto: command not found
here is my CU.mdl
&PARAMETERS
OUTLST='x''g', 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=78.497,
NSP=3
/
&SPECIES
DENSITY=55.5d0,
MODEL="/home2_jbod/angad/amber16/dat/rism1d/model/TP3.mdl"
/
&SPECIES
DENSITY=0.005d0,
MODEL="/home2_jbod/angad/amber16/dat/rism1d/model/CU.mdl"
/
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Received on Wed Jan 06 2021 - 06:30:04 PST
