Hi Ella,
I’m afraid that the manual and $AMBERHOME/dat/rism1d/mdl are not up to date on this matter.
What solvent molecules do you need MDL files for? There may be some that are already prepared that meet your needs.
I’ll try and get the RISM formats online in the next day or so.
Tyler
> On Nov 17, 2015, at 7:22 AM, Ella Gale <ella.gale.gmail.com> wrote:
>
> Dear all,
>
> I want to run some simple 1DRISM calculations using 'rism1D'
>
> The manual (copied below) says that you need .mdl file, but does not give
> any instructions on how to build them and link provided (which is supposed
> to explain this) doesn't. In the $AMBERHOME/dat/rism1d/mdl is a perl script
> which requires .parm7 and .rst7 files.
>
> My question: How do I create .mdl files for use with 1DRISM?
>
> Taken from the manual: 1D-RISM calculations require details of the some
> bulk properties of the solvent, such as temperature and dielectric
>
> constant, and an explicit model of the molecular components. These are read
> in from one or more .mdl
>
> files, depending on the composition of the solvent. Several .mdl files are
> included in the Amber11 distribution
>
> and can be found in $AMBERHOME/dat/rism1d/mdl. These include many of the
> explicit models for solvent and
>
> ions used with the Amber force fields. Other solvents models may be used by
> creating appropriate MDL files. See
>
> http://ambermd.org/formats.html for format details.
>
>
> Thanks in advance,
>
>
> Regards
>
>
> Ella
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Received on Tue Nov 17 2015 - 13:00:03 PST
