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file | boxdeformation.cpp |
| Defines the box deformation code.
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file | boxdeformation.h |
| Declares interface to box deformation code.
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file | broadcaststructs.cpp |
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file | broadcaststructs.h |
| Convenience wrappers for broadcasting structs.
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file | calc_verletbuf.cpp |
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file | calc_verletbuf.h |
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file | calcmu.cpp |
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file | calcmu.h |
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file | calcvir.cpp |
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file | calcvir.h |
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file | checkpointhandler.cpp |
| Defines the checkpoint handler class.
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file | checkpointhandler.h |
| Declares the checkpoint handler class.
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file | compute_io.cpp |
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file | compute_io.h |
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file | constr.cpp |
| Defines the high-level constraint code.
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file | constr.h |
| Declares interface to constraint code.
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file | constraintrange.cpp |
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file | constraintrange.h |
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file | coupling.cpp |
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file | dispersioncorrection.cpp |
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file | dispersioncorrection.h |
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file | ebin.cpp |
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file | ebin.h |
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file | enerdata_utils.cpp |
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file | enerdata_utils.h |
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file | energyoutput.cpp |
| Defines code that writes energy-like quantities.
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file | energyoutput.h |
| Header for the code that writes energy-like quantities.
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file | expanded.cpp |
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file | expanded.h |
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file | force.cpp |
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file | force.h |
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file | force_flags.h |
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file | forcerec.cpp |
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file | forcerec.h |
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file | forcerec_threading.h |
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file | gmx_omp_nthreads.cpp |
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file | gmx_omp_nthreads.h |
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file | groupcoord.cpp |
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file | groupcoord.h |
| Assemble atomic positions of a (small) subset of atoms and distribute to all nodes.
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file | lincs.cpp |
| Defines LINCS code.
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file | lincs.h |
| Declares interface to LINCS code.
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file | makeconstraints.h |
| Declares and implements factory function for Constraints.
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file | md_support.cpp |
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file | md_support.h |
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file | mdatoms.cpp |
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file | mdatoms.h |
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file | mdebin_bar.cpp |
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file | mdebin_bar.h |
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file | mdoutf.cpp |
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file | mdoutf.h |
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file | membed.cpp |
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file | membed.h |
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file | nsgrid.cpp |
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file | nsgrid.h |
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file | perf_est.cpp |
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file | perf_est.h |
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file | qm_gamess.cpp |
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file | qm_gamess.h |
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file | qm_gaussian.cpp |
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file | qm_gaussian.h |
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file | qm_mopac.cpp |
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file | qm_mopac.h |
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file | qm_orca.cpp |
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file | qm_orca.h |
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file | qmmm.cpp |
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file | qmmm.h |
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file | rbin.cpp |
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file | rbin.h |
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file | resethandler.cpp |
| Defines the reset handler class.
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file | resethandler.h |
| Declares the reset handler class.
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file | rf_util.cpp |
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file | rf_util.h |
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file | settle.cpp |
| Defines SETTLE code.
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file | settle.h |
| Declares interface to SETTLE code.
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file | shake.cpp |
| Defines SHAKE code.
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file | shake.h |
| Declares interface to SHAKE code.
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file | sighandler.cpp |
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file | sighandler.h |
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file | sim_util.cpp |
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file | simulationsignal.cpp |
| This file defines functions for inter- and intra-simulation signalling by mdrun.
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file | simulationsignal.h |
| This file declares functions for inter-rank signalling by mdrun.
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file | splitter.cpp |
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file | splitter.h |
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file | stat.cpp |
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file | stat.h |
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file | stophandler.cpp |
| Defines StopHandler, a helper class and two stop conditions.
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file | stophandler.h |
| Declares StopHandler, a helper class and two stop conditions.
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file | tgroup.cpp |
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file | tgroup.h |
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file | trajectory_writing.cpp |
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file | trajectory_writing.h |
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file | update.cpp |
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file | update.h |
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file | update_constrain_cuda.h |
| Declaration of high-level functions of CUDA implementation of update and constrain class.
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file | update_constrain_cuda_impl.cpp |
| Stub for update and constraints class CPU implementation.
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file | update_constrain_cuda_impl.h |
| Declares CUDA implementation class for update and constraints.
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file | updategroups.cpp |
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file | updategroups.h |
| Declares the functions for generating update groups.
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file | updategroupscog.cpp |
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file | updategroupscog.h |
| Declares the UpdateGroupsCog class for managing centers of mass of update groups.
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file | vcm.cpp |
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file | vcm.h |
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file | vsite.cpp |
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file | vsite.h |
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file | wall.cpp |
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file | wall.h |
|