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Merge pull request #136 from giacomofiorin/update-readme-gromacs
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Update README to reflect availability of Colvars in standard GROMACS
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HanatoK authored Oct 17, 2024
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Expand Up @@ -21,8 +21,8 @@ Support both rigid (exclude RMSD CV) and flexible (include RMSD CV) ligands and

## Requirements
Python 3.6+, PySide 2, numpy, scipy, matplotlib, parmed and MDAnalysis.<br>
[NAMD 3.0 or later](https://www.ks.uiuc.edu/Development/Download/download.cgi?PackageName=NAMD) / [Colvars patched Gromacs](https://github.com/Colvars/colvars).<br>
**Note: BFEE2 uses cutting-edge features of NAMD and Colvars. We highly suggest the end-user download the devel branch of NAMD from [here](https://gitlab.com/tcbgUIUC/namd/-/tree/devel) and patch it with [Colvars](https://github.com/Colvars/colvars) to prevent possible problems.**
[NAMD 3.0 or later](https://www.ks.uiuc.edu/Development/Download/download.cgi?PackageName=NAMD) / [GROMACS 2024 or later](https://manual.gromacs.org/).<br>
**Note: BFEE2 uses cutting-edge features of NAMD and Colvars. We highly suggest the end-user download the devel branch of NAMD from [here](https://gitlab.com/tcbgUIUC/namd/-/tree/devel) or GROMACS from [here](https://gitlab.com/gromacs/gromacs/) and patch them with the current version of [Colvars](https://github.com/Colvars/colvars) to access new features.**

## Installation
We suggest to install BFEE2 through conda. It will be safe if conda is install in a new environment<br>
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