Overview
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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 |