The reference atom for periodic boundary conditions will not be considered

HITS-MCM / gromacs-ramd

Random Acceleration Molecular Dynamics in GROMACS

GNU Lesser General Public License v2.1

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The reference atom for periodic boundary conditions will not be considered #38

Closed BerndDoser closed 4 months ago

BerndDoser commented 4 months ago

The MDP-options ramd-group<n>-receptor-pbcatom and ramd-group<n>-ligand-pbcatom will not be considered.

BerndDoser commented 4 months ago

It was revealed that the function used to compare the MDP strings ignores dashes. Therefore, despite their differences in appearance, 'pbc-atom' and 'pbcatom' were considered equal. To avoid confusion, the dash will be removed.