force-h2020 / force-bdss-plugin-gromacs

Gromacs BDSS data sources, as well as a stand-alone wrappers around Gromacs tools.
MIT License
0 stars 0 forks source link

Deprecated Gromacs command - Gromacs_genbox #3

Closed flongford closed 4 years ago

flongford commented 5 years ago

The current design of the Gromacs_genbox class uses the Gromacs command genbox to create a simulation "box" containing a solvated molecule. This was based on protocol derived using Gromcas 4.6.7, which is no longer maintained.

However, as of Gromacs 5.0, the genbox tool has been split into solvate and insert-molecules commands.

Therefore the plugin will not run using using the latest version of Gromacs (2019.3), or rather, additional BaseGromacsCommand classes will be required to support Gromacs >= 5.0.