This file declares the class that coordinates with VMD via the Interactive Molecular Dynamics protocol, along with supporting free functions.
- Author
- Martin Hoefling, Carsten Kutzner ckutz.nosp@m.ne@g.nosp@m.wdg.d.nosp@m.e
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std::unique_ptr< IMDModule > | gmx::createInteractiveMolecularDynamicsModule () |
| Creates a module for interactive molecular dynamics.
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void | gmx::write_IMDgroup_to_file (bool bIMD, t_inputrec *ir, const t_state *state, const gmx_mtop_t &sys, int nfile, const t_filenm fnm[]) |
| Writes out the group of atoms selected for interactive manipulation. More...
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std::unique_ptr< ImdSession > | gmx::makeImdSession (const t_inputrec *ir, const t_commrec *cr, gmx_wallcycle *wcycle, gmx_enerdata_t *enerd, const gmx_multisim_t *ms, const gmx_mtop_t &top_global, const MDLogger &mdlog, gmx::ArrayRef< const gmx::RVec > coords, int nfile, const t_filenm fnm[], const gmx_output_env_t *oenv, const ImdOptions &options, StartingBehavior startingBehavior) |
| Makes and returns an initialized IMD session, which may be inactive. More...
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