The graphic interface to do IET calculations
v 1.2 (c) 2022 Cao Siqin
The server side requires Linux/MacOS/WindowsWSL/Cygwin with the following software installed: php (>=5), bash, gcc (>=4.6), make, tar.
The client side requires a browser, e.g.: Chrome, Safari, Edge, Firefox, Opera. Internet Explorer is not supported. Since everything is stored in the server, the client side only needs HTML4 and JavaScript.
In most Linux distributions, php can be easily installed from apt (Debian/Ubuntu), yum (Fedora/RedHat/CentOS), zypper (SuSE), etc. In Linux and MacOS, php can also be installed via homebrew or anaconda.
If you want to compile PHP, please refer to the php installation guide on Unix. EPISOL only uses the basic functions of PHP, so you don't need to enable any other packages when compiling the PHP. For example:
./configure --prefix=$HOME/php-8.1.12 --without-sqlite3 --without-pdo-sqlite --without-libxml --disable-xml --disable-dom --disable-simplexml --disable-xmlreader --disable-xmlwriter
make
make install
Start EPISOL server with Apache 2: extract the EPISOL package to a sub-folder of your website.
Start EPISOL server with the build-in server of PHP:
php -S YOUR_IP_ADDRESS:A_PORT -t EPISOL_ROOT_FOLDER
e.g.: php -S 127.0.0.1:8080 -t $HOME/Downloads/EPISOL-main
Nevigate to install.php (the second tab “Install” or “Reinstall” on the front page), which provides buttons to install two components: FFTW and the kernel of EPISOL. Install FFTW first, then install the kernel.
Other optional tools required for data analysis: gnuplot and ImageMagick. System settings of ImageMagick is seen in the help page (help.php).
You can use, modify or redistribute under the terms of the GNU Lesser General Public License v3
[1] Siqin Cao, Michael L. Kalin, Xuhui Huang, EPISOL: A Software Package with Expanded Functions to Perform 3D-RISM Calculations for the Solvation of Chemical and Biological Molecules, Journal of Computational Chemistry (submitted)
[2] Siqin Cao, Yunrui Qiu, Ilona C. Unarta, Eshani C. Goonetilleke, and Xuhui Huang, The Ion-Dipole Correction of the 3DRISM Solvation Model to Accurately Compute Water Distbutions around Negatively Charged Biomolecules, Journal of Physical Chemistry B (2022)
[3] Siqin Cao, Kirill Konovalov, Ilona Christy Unarta, and Xuhui Huang, Recent Developments in Integral Equation Theory for Solvation to Treat Density Inhomogeneity at Solute-Solvent Interface, Advanced Theory and Simulations 2, 1900049 (2019)
[4] Siqin Cao, Lizhe Zhu, and Xuhui Huang, 3DRISM-HI-D2MSA: an improved analytic theory to compute solvent structure around hydrophobic solutes with proper treatment of solute–solvent electrostatic interactions, Molecular Physics 116, 1003 (2017)
[5] Siqin Cao, Fu Kit Sheong, and Xuhui Huang, Reference interaction site model with hydrophobicity induced density inhomogeneity: An analytical theory to compute solvation properties of large hydrophobic solutes in the mixture of polyatomic solvent molecules, Journal of Chemical Physics 143, 054110 (2015)