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==Method Overview== | ==Method Overview== | ||
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! Method | ! Method | ||
! Abbreviation | ! Abbreviation | ||
! | ! ∆A | ||
! | ! ∆U | ||
! -T∆S | ! -T∆S | ||
! | ! MWA* | ||
! Comment | ! Comment | ||
|- | |- | ||
| Line 21: | Line 19: | ||
| Y | | Y | ||
| Y | | Y | ||
| including US-ABF (Umbrella Sampling) | |||
|- | |- | ||
| [[Adaptive Biasing Potential Method]] | | [[Adaptive Biasing Potential Method]] | ||
| Line 28: | Line 27: | ||
| N | | N | ||
| Y | | Y | ||
| | | | ||
|- | |- | ||
| [[Constrained Dynamics]] | | [[Constrained Dynamics]] | ||
| Line 37: | Line 36: | ||
| N | | N | ||
| | | | ||
|- | |||
| [[Restrained Dynamics]] | |||
| RST | |||
| Y | |||
| N | |||
| N | |||
| N | |||
| US (Umbrella Sampling) via WHAM | |||
|- | |- | ||
| [[Metadynamics]] | | [[Metadynamics]] | ||
| Line 44: | Line 51: | ||
| N | | N | ||
| Y | | Y | ||
| | | including well-tempered metadynamics | ||
|- | |- | ||
| [[ | | [[String Method]] | ||
| | | STM | ||
| Y | | Y | ||
| N | | N | ||
| N | |||
| N | |||
| | |||
|- | |||
! <center>'''Supporting Method'''</center> | |||
! colspan="6" | | |||
|- | |||
| [[Path Driving]] | |||
| PDRV | |||
| colspan="4" | | |||
| | |||
|- | |||
| [[Collective Variable Monitoring]] | |||
| MON | |||
| colspan="4" | | |||
| | |||
|- | |||
| [[Metric Tensor Correction]] | |||
| MTC | |||
| colspan="4" | | |||
| | | | ||
|} | |} | ||
* MWA = Multiple Walker Approach Extension | |||
==Drivers== | ==Drivers== | ||
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! Driver | ! Driver | ||
! Program | ! Program | ||
! Compatible Versions | |||
! Parallel execution | |||
! Package | ! Package | ||
! Comment | ! Comment | ||
|- | |- | ||
| SANDER | | SANDER-DYNAMIC | ||
| sander | | sander.PMF | ||
| 22, 24 | |||
| Y | |||
| [https://ambermd.org AMBER] | | [https://ambermd.org AMBER] | ||
| | | | ||
|- | |- | ||
| PMEMD- | | PMEMD-DYNAMIC | ||
| pmemd | | pmemd.PMF | ||
| 22, 24 | |||
| Y | |||
| [https://ambermd.org AMBER] | | [https://ambermd.org AMBER] | ||
| | | support GPU acceleration | ||
|- | |- | ||
| CATS | | CATS | ||
| cats | | cats | ||
| git master, rolling versioning | |||
| N | |||
| [https://cats.ncbr.muni.cz CATs] | | [https://cats.ncbr.muni.cz CATs] | ||
| | | | ||
|} | |} | ||
Latest revision as of 16:07, 30 May 2026
Navigation: Documentation / Overview
Method Overview
| Method | Abbreviation | ∆A | ∆U | -T∆S | MWA* | Comment |
|---|---|---|---|---|---|---|
| Adaptive Biasing Force Method | ABF | Y | Y | Y | Y | including US-ABF (Umbrella Sampling) |
| Adaptive Biasing Potential Method | ABP | Y | N | N | Y | |
| Constrained Dynamics | CST | Y | Y | Y | N | |
| Restrained Dynamics | RST | Y | N | N | N | US (Umbrella Sampling) via WHAM |
| Metadynamics | MTD | Y | N | N | Y | including well-tempered metadynamics |
| String Method | STM | Y | N | N | N | |
| Path Driving | PDRV | |||||
| Collective Variable Monitoring | MON | |||||
| Metric Tensor Correction | MTC | |||||
- MWA = Multiple Walker Approach Extension
Drivers
| Driver | Program | Compatible Versions | Parallel execution | Package | Comment |
|---|---|---|---|---|---|
| SANDER-DYNAMIC | sander.PMF | 22, 24 | Y | AMBER | |
| PMEMD-DYNAMIC | pmemd.PMF | 22, 24 | Y | AMBER | support GPU acceleration |
| CATS | cats | git master, rolling versioning | N | CATs |