Implementation of QM/MM simulation algorithms doable with Fireball.
This repository realizes several algorithm to perform quantum mechanical/molecular mechanical simulations using Fireball's methodology.
git clone https://github.com/fireball-QMD/progs
cd progs # change directory to the root of the Fireball project.
Edit the Makefile in this directory and choose a MACHINE option.
The purpose of this is in a correct definition of F90 and F77
variables for compilation. If you choose GLINUX, it should use
gfortran for both variables and thus usable on most Linux systems.
make # compilation of the code