Mobile Chemistry Portal
hosted by J. Heyrovský
Institute of Physical Chemistry of the CAS, v.v.i.
(Department of Molecular Electrochemistry and Catalysis)
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Mobile Chemistry Portal hosted by J. Heyrovský
Institute of Physical Chemistry of the CAS, v.v.i.
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CHEMSOL Authors Jan Florián and Arieh Warshel Homepage The project homepage contains the sources as well as the documentation. Source Source code is available in the project homepage. Reference Florián, J., and A. Warshel. "ChemSol, version 2.1." University of Southern California, Los Angeles (1999). Description & Use CHEMSOL enables the calculation of solvation energies by using the Langevin Dipole model of the solvent and ab-initio calculations. Structure of a typical input file includes e.g.:
Title The structural data usually come from another calculation (e.g. geometry optimization in vacuum). For obtaining reliable results, the previous calculation (to obtain well geometry and charges) is recommended to be carried out at at least B3LYP/6-31G(d) level (check the original manual for details). The curent version of the program enables to input the data without originally fixed positions, i.e. it is now possible to paste the values with random number of digits. The calculation may last long, depending on size of the species. Use in command line / shell:
chemsol [parameter file] [input file] > [output file]
or ./ chemsol [parameter file] [input file] > [output file] (in Android shell). The result will appear in the same location. Program status The current package contains CHEMSOL binaries of version 2.1 compiled for the particular hardware platforms. License CHEMSOL The distribution is published as freeware at Mobile Chemistry Portal and Google Play Store with kind permission of Jan Florián. THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. MinGW The Windows version contains few essential dynamic link libraries which are part of MinGW runtime.
Copyright (c) 2012 MinGW.org project X11-Basic GUI of the Windows version was built using X11-Basic (by Markus Hoffmann) framework (GPL v.3). For correct functionality, SDL library (available under GNU LGPL license) is included in package. Advanced Installer The MSI installer for Windows was created using the Advanced Installer (Freeware edition). Distribution (A) Self-extracting installers with graphical user interface (recommended for most users)
(B) Binaries and corresponding documentation (for advanced users) Android up to 4.4 (Kitkat) (obsolete) In case of your interest, please contact us by e-mail. Android 5.0 (Lollipop) und later (position independent executables)
Windows version
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