Repository for storing simulation input files and keeping track of changes to simulation inputs/parameters over time. This repo will primarily be used for running and analyzing Gromacs simulations on CU Boulder's Summit supercomputer. If additional submission scripts are needed, be sure to specify which super computer the submission script is written for (i.e. submit_remd_sim.bridges.slurm)
terphenyl_simulations can be installed over the included conda environment. If you don't have anaconda on your machine, you can install it here. First install the environment.yml file with:
$ conda env create -f environment_new.yml
Then activate that conda environment with:
$ conda activate ts_analysis
Now we can install terphenyl_simulations with:
$ pip install -e .
This installs a develop mode version of terphenyl_simulations, where changes to the package are reflected in the installed version. To install this package normally, please omit the -e flag.