This project forked from cgkmw-durham/cg_param_m3
License: GNU Lesser General Public License v2.1
Coarse-grained mapping and parametrisation for the Martini 3 forcefield
Run with: ./cg_param_m3 "[SMILES]" [name].gro [name].itp [dimer tuning (0/1)]
Outputs .gro and .itp files compatible with Gromacs
This version implements the methodology described in our upcoming paper on diesters
Dependencies:
*numpy/scipy *RDKit *requests
The easiest way to install these dependencies is with conda
$ conda create -c rdkit -n cg_param rdkit numpy scipy requests
$ conda activate cg_param
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