PME_optimization

This project contains a custom version of the GROMACS molecular dynamics software package that helps users to choose parameters for the PME electrostatics model which produce a known error in the PME approximation for minimal computational cost.

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License

GNU General Public License version 2.0 (GPLv2)

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Additional Project Details

Operating Systems

Linux

Intended Audience

Advanced End Users

Programming Language

Perl, C

Related Categories

Perl Chemistry Software, C Chemistry Software

Registered

2010-04-07

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