Why are you taking number of grid points nr=972000??
The number of grid points you have taken are very large due to which the
number of steps exceed its maximum limit, i.e, 10000.
More number of grid points takes more computational time.
I think you can take nr=16384 as mentioned in the Amber Manual which is
sufficient for getting bulk water information.
If required you can decrease the grid spacing dr=0.025.
On Thu, May 17, 2018 at 3:15 PM, PRITI ROY <priitii.roy.gmail.com> wrote:
> 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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> http://lists.ambermd.org/mailman/listinfo/amber
>
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Received on Thu May 17 2018 - 05:30:03 PDT
