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 - 07:30:03 PST
