X-Nico

unusual facts about Computational chemistry


Automatic programming

This option has been used for handling mathematically large expressions in e.g. computational (quantum) chemistry.


PC GAMESS

PC GAMESS/Firefly is an ab initio computational chemistry program for Intel-compatible x86, x86-64 processors based on GAMESS (US) sources.

Preprocessor

grompp, a preprocessor for simulation input files for GROMACS (a fast, free, open-source code for some problems in computational chemistry) which calls the system C preprocessor (or other preprocessor as determined by the simulation input file) to parse the topology, using mostly the #define and #include mechanisms to determine the effective topology at grompp run time.


see also

Center for Computational Chemistry

The Center for Computational Chemistry (CCC) is a research center in the department of Chemistry at the University of Georgia in Athens, Georgia, USA.

MADNESS

MADNESS has been a workhorse code for computational chemistry in the DOE INCITE program