ewald-splitting-with-prolates

https://github.com/lu1and10/ewald-splitting-with-prolates

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README

This is a fork of the [GROMACS](https://github.com/gromacs/gromacs)
molecular dynamics software.
This fork includes custom modifications for the ESP(Ewald summation with
prolate spheroidal wave functions) method.

The ESP method code modifications main contributors:
* Jiuyang Liang
* Libin Lu
* Alex Barnett
* Leslie Greengard
* Shidong Jiang

More data files and detailed descriptions will be available shortly.
If you have any questions, please do not hesitate to contact me via email
at llu@flatironinstitute.org.

**Note:** This codebase is not an official version of GROMACS.
It is independently maintained and modified.

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To help us fund development, we humbly ask that you cite the GROMACS papers:

* GROMACS: A message-passing parallel molecular dynamics implementation
  H.J.C. Berendsen, D. van der Spoel and R. van Drunen
  Comp. Phys. Comm. 91, 43-56 (1995)
  DOI: https://doi.org/10.1016/0010-4655(95)00042-E
 
* GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable
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* GROMACS 4.5: a high-throughput and highly parallel open source
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                       Good luck with your simulations!

                              The GROMACS Crew

Citation (CITATION.cff)

# This CITATION.cff file was generated with cffinit.
# Visit https://bit.ly/cffinit to generate yours today!

cff-version: 1.2.0
title: GROMACS 2025.0 source code
message: >-
  If you use GROMACS, please cite it using the
  metadata from this file.
  To help us fund GROMACS development, we humbly ask
  that you also cite the research papers on the package,
  see https://www.gromacs.org/articles.html.
type: software
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    value: 10.5281/zenodo.14846130
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      https://ftp.gromacs.org/gromacs/gromacs-2025.0.tar.gz
    description: Download URL
repository-code: 'https://gitlab.com/gromacs/gromacs'
url: 'https://www.gromacs.org/'
repository: 'https://manual.gromacs.org/2025.0/index.html'
abstract: "GROMACS\_is a free, open-source and high-performance software suite for molecular dynamics simulation and analysis."
keywords:
  - molecular dynamics
  - molecular simulation
  - biomolecular simulation
  - high performance computing
  - free software
license: LGPL-2.1-or-later
commit: v2025.0
version: '2025.0'
date-released: '2025-02-11'

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