Table 4.
CHARMM version c34b1 package contents
| Directory | Subdirectory | Contents |
|---|---|---|
| build | UNX | Makefiles and installation scripts |
|
| ||
| ChangeLogs | Release notes | |
|
| ||
| doc | Documentation | |
|
| ||
| source | adumb | ADaptive UMBrella sampling simulation |
| cadint | CADPAC interface | |
| cff | Consistent Force Field | |
| charmm | Parsing and initialization routines | |
| correl | Time series and correlation functions | |
| dimb | Diagonalization In a Mixed Basis method | |
| dynamc | Dynamics integrator subroutines | |
| emap | MAP Object Manipulation | |
| energy | Energy subroutines | |
| fcm | Include files | |
| flucq | QM/MM Fluctuating Charge Potential | |
| gamint | QM/MM method interface to GAMESS-US | |
| gener | PSF generation and manipulation | |
| graphics | Graphics subprograms | |
| gukint | QM/MM method interface to GAMESS-UK | |
| image | Periodic boundary methods | |
| io | File I/O subroutines | |
| machdep | Machine dependent codes | |
| manip | Various structure and energy manipulation methods | |
| mbond | Multi-body dynamics | |
| mc | Monte Carlo simulation | |
| minmiz | Minimization programs | |
| misc | Miscellaneous energy and structure programs | |
| mmff | Merck Molecular Force Field | |
| mndint | QM/MM method interface to MNDO97q | |
| moldyn | Multi-body MOLDYN codes | |
| molvib | Molecular vibrational analysis facility | |
| nbonds | Non-bonded energy routines | |
| pert | Free energy simulation | |
| pipf | Polarizable Intermolecular Potential Functions | |
| prate | POLYRATE interface | |
| quantum | QM/MM method interface to MOPAC | |
| rxncor | Reaction coordinate manipulation | |
| sccdftbint | QM/MM method interface to SCCDFTB | |
| shapes | Molecular shape descriptor method | |
| solvation | Reference Interaction Site Model | |
| squantm | QM/MM method interface to SQUANTM | |
| util | String and memory space management codes | |
| vibran | Vibrational analysis facility | |
|
| ||
| support | aspara | Implicit solvation parameter files |
| bpot | Stochastic boundary potential files | |
| form | Forms to report problems and fixes | |
| htmldoc | Info to html file conversion scripts | |
| imtran | image transformation files | |
| MMFF | Merck Molecular Force Field parameter files | |
| trek | TReK initial path examples | |
|
| ||
| test | c20test | Version c20 testcase input files |
| c22test | Version c22 testcase input files | |
| … | … | |
| c34test | Version c34 testcase input files | |
| data | Data files for testcases | |
|
| ||
| tool | Installation scripts | |
|
| ||
| toppar | Topology and force field parameter files | |