> &SPECIES
> units='g/cm^3'
> DENSITY=2.85,
> MODEL="../TP3.mdl"
The problem is with the density of water .
You can use the below one
&SPECIES
!TIP3P water
DENSITY=55.296d0, !very close to 0.0333 1/A3 (very close to the bulk water
density)
MODEL="../../../dat/rism1d/model/T3P.mdl"
/
I have tried your script with nr=16384, dr=0.025 along with this density
modification given above then the script is running without any errors.
On Thu, May 17, 2018 at 9:48 PM, PRITI ROY <priitii.roy.gmail.com> wrote:
> Hii,
>
> I rerun 1DRISM using that nr=16384 and dr=0.025. Still showing the same
> error and not generating the .xvv file.
>
> On Thu, May 17, 2018 at 6:53 PM, Leena Aggarwal <leena.hrc.gmail.com>
> wrote:
>
> > This is for getting the xvv file of bulk solvent . This file will be used
> > for 3D RISM calculations. While performing 3D RISM calculations you will
> > define the box size according to the protein water system. In 1D RISM you
> > can use nr=16384 and dr=0.025.
> >
> > On 17 May 2018 18:34, "PRITI ROY" <priitii.roy.gmail.com> wrote:
> >
> > > Hii Leena,
> > >
> > > Thank you for your response.
> > >
> > > The simulation box size of my protein water is 120x90x90, that's why I
> > took
> > > such large no. of grid points. Do I need to increase the steps?
> > >
> > > Best,
> > > Priti
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Received on Thu May 17 2018 - 22:00:02 PDT
