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talagayev authored Jan 26, 2024
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Expand Up @@ -12,7 +12,7 @@ OpenMMDL @ Molecular Design Lab

<img src="https://github.com/wolberlab/OpenMMDL/blob/main/openmmdl/openmmdl_setup/static/OpenMMDL_logo_2.png" height="250">

Interface to OpenMM for easy setup of molecular dynamic simulations of
Interface to **OpenMM** for easy setup of molecular dynamic simulations of
protein-ligand complexes

http://openmmdl.readthedocs.io/
Expand All @@ -28,7 +28,7 @@ Open a new terminal and clone this repository

#### Install all required dependencies in a separate environment

OpenMMDL is written in python 3.10 and uses several packages, which can
**OpenMMDL** is written in Python 3.10 and uses several packages, which can
be easily installed on a separate environment using conda (we recommend
using miniconda):

Expand All @@ -43,24 +43,23 @@ After installation, activate the conda environment:

pip install .

## OpenMMDL-Setup
## OpenMMDL Setup

OpenMMDL-Setup will setup an MD simulation for OpenMM (i.e. create all
the needed files for running the simulation)
**OpenMMDL Setup** will allow you to prepare the files needed to perform an protein-ligand complex MD simulation with **OpenMM**.

### Usage

Start the setup process by executing the command:
Start **OpenMMDL Setup** by executing the command:

openmmdl_setup

The setup interface is displayed through a web browser, but it is still
The **OpenMMDL Setup** interface is displayed through a web browser, but it is still
a single-user desktop application, not a web application. It should
automatically open a web browser displaying the user interface. If that does not happen for any reason, open a browser and point it to
the address displayed in the console window (e.g. http://127.0.0.1:5000).

Download the processed PDB File and python script, which serve as input
for the simulation script.
Download the processed PDB file and Python script, which will serve as input
for the **OpenMMDL Simulation** script.

## OpenMMDL-Simulation

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