OpenCafeMol

Requirement

• OpenMM
• C++17
• CMake 3.10

Build

Since OpenCafeMol manages depending library via git submodule, clone this repo using git and do not download zip or release-tarball. It will cause compilation error.

$ git clone --recurse-submodules https://github.com/yutakasi634/OpenCafeMol.git
$ cd OpenCafeMol
$ mkdir build
$ cd build
$ cmake ..
$ make

After this, you will find an excutable binary in bin directory.
If your OpenMM is not installed under /usr or /usr/local, you need to specify the install directory like cmake .. -DOPENMM_ROOT=<your/openmm/installed/path> in cmake step.

Example

Example input files is in the sample directory. You can run this with the command below.

$ ./bin/open_cafemol sample/toml_input/sh3_AICG2+.toml # run simulation using toml interface
$ ./bin/open_cafemol sample/genesis_input/1SRL_cg.inp  # run simulation using genesis interface

The result files will be generated in output directory.