Dear Amber users,
Following the official membrane protein tutorial I would like to add a
small compound in the system prepared and parameterized via
packmol-memgen.
According to the manual, I've seen that the protocol has two
additional flags for such cases: --ligand_param LIGAND_PARAM]
[--gaff2]
Do I need to grep the ligand from the complex, make its separate
parameterization using antechamber and then provide the complex to
packmol-memgen or alternatively is it possible to do it directly
during creation / parametrization of membrane complex ?
Many thanks in advance
Enrico
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Received on Tue Sep 26 2023 - 02:00:02 PDT
