molmodel

command-line programs for molecular modeling

Build Instructions

macOS (Darwin)

requires Xcode command‑line tools (clang, cmake, etc.)

brew update
brew install fftw --build-from-source
brew install gsl
mkdir build && cd build
cmake .. && make

Linux (Ubuntu)

sudo apt-get update
sudo apt-get install -y build-essential cmake pkg-config libopenblas-dev libfftw3-dev libgsl-dev
mkdir build && cd build
cmake .. && make

Executables

• geo: geometry calculations
• msim: molecular dynamics simulations
• rmsd: root-mean-square deviation between two structures
• hist: histograms