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When the diameter of the pull group is larger than half the shortest box vector, it could be necessary to define a reference atom for the pull group. Since the numbering of the groups is converted, RAMD provides own mdp parameters (ramd-group1-ligand-pbcatom and ramd-group1-receptor-pbcatom), which forwards the reference atom to the corresponding pull group. In addition the mdp parameter ramd-pbc-ref-prev-step-com is available, which forward to pull-pbc-ref-prev-step-com, however, with a different default value (yes).
The text was updated successfully, but these errors were encountered:
When the diameter of the pull group is larger than half the shortest box vector, it could be necessary to define a reference atom for the pull group. Since the numbering of the groups is converted, RAMD provides own mdp parameters (
ramd-group1-ligand-pbcatom
andramd-group1-receptor-pbcatom
), which forwards the reference atom to the corresponding pull group. In addition the mdp parameterramd-pbc-ref-prev-step-com
is available, which forward topull-pbc-ref-prev-step-com
, however, with a different default value (yes
).The text was updated successfully, but these errors were encountered: