Dear Expertise,
I want to calculate the solvation free energy of my system through 3D-RISM
and this is my first time approach of this method. Before going to this
step I need to get bulk water information which done by 1D-RISM. I have
used TIP3P water model with Na+ ions. My input file is as follows:
#######################################################################
&PARAMETERS
OUTLST='x', THEORY='DRISM', CLOSUR='KH',
!grid
NR=972000, DR=1.0, 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=310, DIEps=95.0,
NSP=2
/
&SPECIES
units='g/cm^3'
DENSITY=2.85,
MODEL="../TP3.mdl"
/
&SPECIES
!Sodium
units='g/cm^3'
DENSITY=0.000196,
MODEL="../Na+.mdl"
/
#####################################################################
I run this input file using command "1drism TP4_Na+ > TP4_Na.out"
After running this, its given the following error and no .xvv/.sav files
were generated except out file.
"ERROR> RXRISM: reached steps limit Maxstep=10000
STOP 1"
Before posting this I have looked into mailing list but did not got
relevant to my problem.
I am looking forward for your response.
Any suggestions/comments are highly appreciating.
Thanks,
Priti
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Received on Thu May 17 2018 - 03:00:01 PDT
