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OpenMM plugin to create a density force
!!EXPERIMENTAL FEATURE!! The plugin gets loaded by OpenMM as a dynamic library and is capable of updating forces acting on particles in a running OpenMM simulation/minimization. The DensityForce takes a ost map as an input and generates forces based on Topf et al., 2008 Protein Structure Fitting and Refinement Guided by CryoEM Density
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- modules/mol/mm/pymod/export_topology.cc 4 additions, 0 deletionsmodules/mol/mm/pymod/export_topology.cc
- modules/mol/mm/src/CMakeLists.txt 46 additions, 2 deletionsmodules/mol/mm/src/CMakeLists.txt
- modules/mol/mm/src/openmm_plugins/density_plugin/openmmapi/density_force.cc 97 additions, 0 deletions.../openmm_plugins/density_plugin/openmmapi/density_force.cc
- modules/mol/mm/src/openmm_plugins/density_plugin/openmmapi/density_force.hh 94 additions, 0 deletions.../openmm_plugins/density_plugin/openmmapi/density_force.hh
- modules/mol/mm/src/openmm_plugins/density_plugin/openmmapi/density_force_impl.cc 71 additions, 0 deletions...mm_plugins/density_plugin/openmmapi/density_force_impl.cc
- modules/mol/mm/src/openmm_plugins/density_plugin/openmmapi/density_force_impl.hh 74 additions, 0 deletions...mm_plugins/density_plugin/openmmapi/density_force_impl.hh
- modules/mol/mm/src/openmm_plugins/density_plugin/openmmapi/density_kernels.hh 80 additions, 0 deletions...penmm_plugins/density_plugin/openmmapi/density_kernels.hh
- modules/mol/mm/src/openmm_plugins/density_plugin/platforms/reference/reference_density_kernel_factory.cc 62 additions, 0 deletions...n/platforms/reference/reference_density_kernel_factory.cc
- modules/mol/mm/src/openmm_plugins/density_plugin/platforms/reference/reference_density_kernel_factory.hh 53 additions, 0 deletions...n/platforms/reference/reference_density_kernel_factory.hh
- modules/mol/mm/src/openmm_plugins/density_plugin/platforms/reference/reference_density_kernels.cc 342 additions, 0 deletions...y_plugin/platforms/reference/reference_density_kernels.cc
- modules/mol/mm/src/openmm_plugins/density_plugin/platforms/reference/reference_density_kernels.hh 164 additions, 0 deletions...y_plugin/platforms/reference/reference_density_kernels.hh
- modules/mol/mm/src/settings.hh.in 1 addition, 1 deletionmodules/mol/mm/src/settings.hh.in
- modules/mol/mm/src/simulation.cc 2 additions, 0 deletionsmodules/mol/mm/src/simulation.cc
- modules/mol/mm/src/system_creator.cc 22 additions, 0 deletionsmodules/mol/mm/src/system_creator.cc
- modules/mol/mm/src/topology.cc 35 additions, 0 deletionsmodules/mol/mm/src/topology.cc
- modules/mol/mm/src/topology.hh 22 additions, 0 deletionsmodules/mol/mm/src/topology.hh
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