Define new pull external potential provider RAMD and register it for grompp and mdrun

HITS-MCM / gromacs-ramd

Random Acceleration Molecular Dynamics in GROMACS

GNU Lesser General Public License v2.1

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Define new pull external potential provider RAMD and register it for grompp and mdrun #6

Closed BerndDoser closed 5 years ago

BerndDoser commented 5 years ago

The PULL code provides an special type which allows to define external potentials. This is used, for example, by the module accelerated weight histogram method (AWH). The external potential type must be defined with ‘pull-coord1-potential-provider’. In the code the new external potential type 'RAMD' must be registered in grompp and mdrun.