Gromacs
2024.3
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Declares options for QM/MM QMMMOptions class responsible for all parameters set up during pre-processing also modificatios of topology would be done here.
Classes | |
class | gmx::QMMMOptions |
Input data storage for QM/MM. More... | |
Variables | |
static const std::string | gmx::c_qmmmCP2KModuleName = "qmmm-cp2k" |
Tag with name of the QMMM with CP2K MDModule. | |