GENESIS version 1.0
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| Source code | May 08, 2015 | |
| User manual |
May 08, 2015 | |
| Test set | May 08, 2015 |
List of functions in ver. 1.0
- MD, REMD, and Minimization
- Computation with double precision
- CHARMM C27, C36 force fields
- Go models (Cα, all-atom, and KB Go)
- Particle mesh Ewald method
- Restraints (Position, distance, angle, dihedral)
- Constraints (SHAKE, SETTLE, RATTLE)
- Leapfrog Verlet and Velocity Verlet integrators
- NVE, NVT, NPT, NPAT, NPγT ensembles
- Langevin thermostat and barostat
- Berendsen thermostat and barostat
- Temperature, Pressure, Surface-tension REMD
- Replica-exchange umbrella sampling (REUS or H-REMD)
- Multi-dimensional REMD
- Simulated annealing MD
- Trajectory analysis tools (Bond, Angle, Dihedral, RMSD)