Overview
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PMFLib is a toolkit, which implements several methods for free energy calculations employing biased molecular dynamics (MD) simulations. While PMFLib provides its own molecular dynamics engine, PMFLib usage is rather oriented on coupling with other well-established and optimized molecular dynamics simulations programs. The reference MD code is sander from the AMBER package. The code is free-ware, and thus, its source code coupled with PMFLib is available for download. The compilation is simple and described in the Installation section.
Method Overview
| Method | Abbreviation | ∆G | ∆H | -T∆S | Multiple-Walkers Approach | Comment |
|---|---|---|---|---|---|---|
| Adaptive Biasing Force Method | ABF | Y | Y | Y | Y | |
| Adaptive Biasing Potential Method | ABP | Y | N | N | Y | |
| Constrained Dynamics | CST | Y | Y | Y | N | |
| Metadynamics | MTD | Y | N | N | Y | |
| Umbrella Sampling - Adaptive Biasing Force Method | US-ABF | Y | Y | Y | N |
Drivers
| Driver | Program | Compatible Versions | Parallel execution | Package | Comment |
|---|---|---|---|---|---|
| SANDER | sander | 17 | Y | AMBER | |
| PMEMD-NEW | pmemd | 16 | Y | AMBER | |
| CATS | cats | git master, rolling versioning | N | CATs | |
| PMEMD | pmemd | Y | AMBER | obsolete, not updated in PMFLib v6.0 | |
| CPMD | cpmd | Y | CPMD | outdated | |
| CP2K | cp2k | N | CP2K | outdated | |
| XDYNBP | XDynBP | N | private | outdated |