Skip to content

Commit

Permalink
Update README.md
Browse files Browse the repository at this point in the history
  • Loading branch information
kevinshen56714 authored Jun 5, 2022
1 parent 1a1d691 commit 24edbd6
Showing 1 changed file with 9 additions and 7 deletions.
16 changes: 9 additions & 7 deletions README.md
Original file line number Diff line number Diff line change
Expand Up @@ -10,15 +10,19 @@ This module is a thin Python wrapper library of the [EMC](http://montecarlo.sour

The package works out of the box without pre-installation of EMC or any configuration. Please open an issue if you find something missing or not working as expected.

## About EMC
EMC creates input structures from SMILES strings and LAMMPS input files for particle simulations. Supported force fields are
- Atomistic: Born, COMPASS, PCFF, CHARMM, OPLS, TraPPE
- Coarse-grained: DPD, Martini, SDK

In any publication of scientific results based in part or completely on the use of EMC, please cite the original paper:
P.J. in 't Veld and G.C. Rutledge, Macromolecules 2003, 36, 7358 [[link](https://pubs.acs.org/doi/full/10.1021/ma0346658)] [[pdf](https://pubs.acs.org/doi/pdf/10.1021/ma0346658)]

## Installation

```bash
pip install emc-pypi
```
## About [EMC](http://montecarlo.sourceforge.net/)
EMC creates input structures from SMILES strings and LAMMPS input files for particle simulations. Supported force fields are
- Atomistic: Born, COMPASS, PCFF, CHARMM, OPLS, TraPPE
- Coarse-grained: DPD, Martini, SDK

## Usage

Expand All @@ -31,6 +35,4 @@ pyemc.setup('your-setup-file.esh')
# Run the emc executable
pyemc.build('build.emc')
```
## Citation
In any publication of scientific results based in part or completely on the use of EMC, please include the original paper:
P.J. in 't Veld and G.C. Rutledge, Macromolecules 2003, 36, 7358 [[link](https://pubs.acs.org/doi/full/10.1021/ma0346658)] [[pdf](https://pubs.acs.org/doi/pdf/10.1021/ma0346658)]

0 comments on commit 24edbd6

Please sign in to comment.