Statements (53)
| Predicate | Object |
|---|---|
| gptkbp:instanceOf |
molecular dynamics software
|
| gptkbp:application |
molecular dynamics simulation
biomolecular simulation nucleic acid simulation protein simulation |
| gptkbp:citation |
Phillips JC, et al. (2005) J Comput Chem 26:1781-1802
|
| gptkbp:developer |
gptkb:University_of_Illinois_at_Urbana–Champaign
gptkb:Theoretical_and_Computational_Biophysics_Group |
| gptkbp:feature |
energy minimization
free energy calculations scalable to thousands of processors support for NAMD Alchemical Free Energy Perturbation (FEP) checkpointing and restart capability colvars module for collective variables constant pressure and temperature simulations hybrid QM/MM simulations multiple time stepping plugin support via Tcl scripting replica exchange molecular dynamics support for CHARMM, AMBER, and OPLS force fields support for FEP/REST2 methods support for NAMD Adaptive Biasing Force (ABF) support for NAMD Constant pH simulations support for NAMD Drude polarizable force field support for NAMD Energy plugin in VMD support for NAMD GridForce plugin support for NAMD Metadynamics support for NAMD Steered Molecular Dynamics (SMD) supports periodic boundary conditions |
| gptkbp:firstReleased |
1995
|
| gptkbp:format |
gptkb:XTC
gptkb:CHARMM gptkb:PDB gptkb:GROMACS gptkb:AMBER DCD |
| https://www.w3.org/2000/01/rdf-schema#label |
NAMD
|
| gptkbp:license |
gptkb:NAMD_Free_Software_License
|
| gptkbp:operatingSystem |
gptkb:Windows
gptkb:macOS gptkb:Linux |
| gptkbp:programmingLanguage |
gptkb:Tcl
gptkb:C++ |
| gptkbp:supports |
parallel computing
GPU acceleration |
| gptkbp:usedFor |
gptkb:VMD
large-scale molecular dynamics simulations |
| gptkbp:website |
https://www.ks.uiuc.edu/Research/namd/
|
| gptkbp:bfsParent |
gptkb:Molecular_dynamics
gptkb:Azure_HC-series_VMs gptkb:Particle_Mesh_Ewald gptkb:Smooth_Particle_Mesh_Ewald |
| gptkbp:bfsLayer |
6
|