Overview: Difference between revisions

Latest revision as of 16:07, 30 May 2026

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
Supporting Method
Path Driving	PDRV
Collective Variable Monitoring	MON
Metric Tensor Correction	MTC

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

@@ Line 2: / Line 2: @@
 ----
 __NOEDITSECTION__
-'''PMFLib''' is a versatile toolkit for performing free energy calculations using various methods based on biased molecular dynamics (MD) simulations. Although PMFLib includes its own MD engine, it is primarily designed to interface with well-established and optimized external MD software. The reference MD engine is sander from the AMBER package.
-PMFLib is distributed as free software, and its source code—along with the integrated MD interface—is available for direct download. The compilation process is straightforward and is described in the [[Installation]] section.
 ==Method Overview==
@@ Line 14: / Line 10: @@
 ! ∆U
 ! -T∆S
-! MWA
+! MWA*
 ! Comment
 |-
@@ Line 23: / Line 19: @@
 | Y
 | Y
-| including US-ABF
+| including US-ABF (Umbrella Sampling)
 |-
 | [[Adaptive Biasing Potential Method]]
@@ Line 43: / Line 39: @@
 | [[Restrained Dynamics]]
 | RST
-| colspan="4" |
+| Y
-|
+| N
+| N
+| N
+| US (Umbrella Sampling) via WHAM
 |-
 | [[Metadynamics]]
@@ Line 80: / Line 79: @@
 |
 |}
+* MWA = Multiple Walker Approach Extension
 ==Drivers==