GENESIS version 1.2
Download ver. 1.2.1
Source code |
Feb 7, 2018 | |
User manual |
Feb 7, 2018 | |
Test set | Feb 7, 2018 |
List of functions in ver. 1.2.1
- MD, REMD, and Minimization
- Computation with working precision (Single/Double precision)
- GPGPU calculation in SPDYN
- CHARMM C27, C36 force fields
- AMBER force fields
- MARTINI force fields
- Go models (Cα, all-atom, and KB Go models)
- Particle mesh Ewald method
- Restraints (Position, distance, angle, dihedral, and PCA)
- Constraints (SHAKE, SETTLE, RATTLE)
- Leapfrog Verlet and Velocity Verlet integrators
- RESPA integrator
- NVE, NVT, NPT, NPAT, NPγT ensembles
- Langevin thermostat and barostat
- Berendsen thermostat and barostat
- Bussi thermostat and barostat
- Temperature, Pressure, Surface-tension REMD
- Replica-exchange umbrella sampling (REUS or H-REMD)
- Collective variable REUS
- Multi-dimensional REMD
- String method
- String method on Cartesian space
- Simulated annealing MD
- Steered MD and Targeted MD
- Trajectory analysis tools (Bond, Angle, Dihedral, RMSD)
- TIP4P water model (AMBER/CHARMM; spdyn only)
Change log
- Feb 7, 2018: GENESIS 1.2.1 released
- (spdyn) Fix constraints on minimization
- (atdyn) Fix dispersion correction for AMBER FF
- (atdyn/spdyn) Fix memory allocation bug in off-grid REUS (if # of restraints in off-grid REUS > # of replicas)
- (general) extend maximum characters per line in control file (for recent CHARMM-GUI)
- Jan 19, 2018: GENSIS 1.2.0 released
- source tree structure is modified
- (spdyn) TIP4P water model enabled (AMBER/CHARMM)
- (spdyn) minor bugfixes on domain specification
- (atdyn/spdyn) minor fixes for rpath parameters
- (build) support parallel compilation (e.g. make -j4)
- (build) enable_debug=4 enabled for gfortran
Source code |
Jan 19, 2018 | |
User manual |
Jan 19, 2018 |