From da89585f142554b973eb3b6aa657a0ea9a8bd145 Mon Sep 17 00:00:00 2001 From: Adil Kabylda <80825118+kabylda@users.noreply.github.com> Date: Sun, 6 Oct 2024 11:13:44 +0200 Subject: [PATCH] Update README.md --- README.md | 8 +++----- 1 file changed, 3 insertions(+), 5 deletions(-) diff --git a/README.md b/README.md index 306d337..899e796 100644 --- a/README.md +++ b/README.md @@ -4,9 +4,7 @@ [![cite-link](https://img.shields.io/badge/how_to-cite-000000)](https://github.com/general-molecular-simulation/so3lr?tab=readme-ov-file#Citation) ![Logo](./logo.png) ## About -SO3LR - pronounced *Solar* - is a machine learned force field for molecular simulation of all four major types of -bio-molecules. It is based on the SO3krates neural network and incorporates universal pairwise force fields -designed for short-range repulsion, long-range electrostatics, and dispersion interactions. +SO3LR - pronounced *Solar* - is a pretrained machine learned force field for (bio)molecular simulations. It integrates the fast and stable SO3krates neural network for semi-local interactions with universal pairwise force fields designed for short-range repulsion, long-range electrostatics, and dispersion interactions. ## Installation First clone the repository and install by doing ```shell script @@ -34,7 +32,7 @@ print('Forces = ', forces) ``` ## JAX MD -Large scale simulations can be performed via Jax-MD which is a molecular dynamics library optimized for GPUs. Here we +Large scale simulations can be performed via jax-md which is a molecular dynamics library optimized for GPUs. Here we give a small example for a structure in vacuum. For realistic simulations with periodic water boxes take a look at the `./examples/` folder. ```python @@ -137,4 +135,4 @@ If you use parts of the code please cite pages={6539}, year={2024} } -``` \ No newline at end of file +```