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 - 09:30:03 PDT
