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initial commit for experimental molecular mechanics support using the
OpenMM library run cmake with -DENABLE_MM=1 if you can successfully compile, check out the examples in the modules/mol/mm/examples directory
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- CMakeLists.txt 6 additions, 0 deletionsCMakeLists.txt
- cmake_support/FindOpenMM.cmake 22 additions, 0 deletionscmake_support/FindOpenMM.cmake
- modules/mol/CMakeLists.txt 3 additions, 0 deletionsmodules/mol/CMakeLists.txt
- modules/mol/mm/CMakeLists.txt 3 additions, 0 deletionsmodules/mol/mm/CMakeLists.txt
- modules/mol/mm/examples/1AKI.pdb 1358 additions, 0 deletionsmodules/mol/mm/examples/1AKI.pdb
- modules/mol/mm/examples/1AKI_original.pdb 1436 additions, 0 deletionsmodules/mol/mm/examples/1AKI_original.pdb
- modules/mol/mm/examples/1CRN.pdb 329 additions, 0 deletionsmodules/mol/mm/examples/1CRN.pdb
- modules/mol/mm/examples/ethanol.pdb 10 additions, 0 deletionsmodules/mol/mm/examples/ethanol.pdb
- modules/mol/mm/examples/ethanol_example.py 198 additions, 0 deletionsmodules/mol/mm/examples/ethanol_example.py
- modules/mol/mm/examples/ethanol_example_using_topology.py 155 additions, 0 deletionsmodules/mol/mm/examples/ethanol_example_using_topology.py
- modules/mol/mm/examples/gb_example.py 51 additions, 0 deletionsmodules/mol/mm/examples/gb_example.py
- modules/mol/mm/examples/gb_example_traj.dcd 0 additions, 0 deletionsmodules/mol/mm/examples/gb_example_traj.dcd
- modules/mol/mm/examples/gb_example_traj.pdb 643 additions, 0 deletionsmodules/mol/mm/examples/gb_example_traj.pdb
- modules/mol/mm/examples/gb_example_view_trajectory.py 5 additions, 0 deletionsmodules/mol/mm/examples/gb_example_view_trajectory.py
- modules/mol/mm/examples/gb_example_writing_trajectory.py 31 additions, 0 deletionsmodules/mol/mm/examples/gb_example_writing_trajectory.py
- modules/mol/mm/pymod/CMakeLists.txt 22 additions, 0 deletionsmodules/mol/mm/pymod/CMakeLists.txt
- modules/mol/mm/pymod/__init__.py 9 additions, 0 deletionsmodules/mol/mm/pymod/__init__.py
- modules/mol/mm/pymod/export_block_modifiers.cc 63 additions, 0 deletionsmodules/mol/mm/pymod/export_block_modifiers.cc
- modules/mol/mm/pymod/export_buildingblock.cc 89 additions, 0 deletionsmodules/mol/mm/pymod/export_buildingblock.cc
- modules/mol/mm/pymod/export_forcefield.cc 86 additions, 0 deletionsmodules/mol/mm/pymod/export_forcefield.cc
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