Scientific software package designed to perform Langevin Dynamics simulations of coarse-grained proteins (tubulins), implemented in C++ and GPU-accelerated with CUDA. In the software, I also utilized MPI to be able to run parallel simulations on the nodes with multiple graphics accelerators.
- Copy MT/ to your working folder
- Download CMake 2.8+
- Compile - in MT/ folder:
# Here you can specify the compiler you want to use
export CC=/usr/bin/gcc-6
export CXX=/usr/bin/g++-6
mkdir build/
cd build/
ccmake ..
# then press 'c' and 'g'.
make
cd ../- Configure config files in
template/. - Run by shell command:
cd template/
../build/mt config.conf- Visualize dcd trajectories in VMD
- Publish a paper: https://doi.org/10.1016/j.csbj.2022.01.028