The Reference Interaction-Site Model integrated Calculator
Go to install directory, and
git clone https://github.com/rismical-dev/rismical.git
Set enviromental valuable RISMICALHOME to your installation directory
export RISMICALHOME="/foo/bar/RISMiCal"
Go to source directory
cd $RISMICALHOME/source
Make your binary
make
Makefile should be modified to fit your system before make.
Go to exmaple directory
cd $RISMICALHOME/example
Usually, any RISM/3D-RISM calculation begins with a calculation of the solvent (vv) system. Let's do the solvent calculation for water.
cd h2o_vv
$RISMICALHOME/source/rismical.x vv h2o_vv.inp &> h2o_vv.log
1st argument of rismical.x specifies the system to be computed.
You can obtain the solvent susptibility function h2o_vv.xvk.
For the system having a solute molecule immersed in solvent at infinite dilution, solute-solvent RISM or 3D-RISM is performed.
To run the solute-solvent system, .xvk file is needed.
For example,
cd $RISMICALHOME/example/h2o_3d
cp $RISMICALHOME/example/h2o_vv/h2o_vv.xvk ./
$RISMICALHOME/source/rismical.x 3d h2o_3d.inp &> h2o_3d.log
You can find some examples in $RISMICALHOME/example/.
The details of the input format is explained in the manual in $RISMICALHOME/doc/.
Norio YOSHIDA, Nagoya University
Norio YOSHIDA, Prof. of Graduate School of Informatics, Nagoya University noriwo@nagoya-u.jp https://sites.google.com/view/yoshida-group/homenoriwo@nagoya-u.jp