SimTK: PTWHAM: weighted histogram analysis for simulated and parallel tempering: Downloads

PTWHAM: weighted histogram analysis for simulated and parallel tempering

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Downloads

Datasets

Datasets from the paper.

publication-datasets

Jun 09, 2008

Download Package

Download Links

wham-testdata.tgz

Jun 09, 2008

996 KB

Any

Data/images/video

A small quantity of test data (from implicit solvent simulaton).

alanine-dipeptide-implicit.tgz

Jun 09, 2008

14 MB

Any

Data/images/video

Full parallel tempering dataset for alanine dipeptide in implicit solvent.

alanine-dipeptide-explicit.tgz

Jun 09, 2008

12 MB

Any

Data/images/video

Full parallel tempering dataset of alanine dipeptide in explicit solvent.

PLEASE CITE THESE PAPERS

Chodera JD, Swope WC, Pitera JW, Seok C, and Dill KA. Use of the weighted histogram analysis method for the analysis of simulated and parallel tempering simulations. JCTC 3(1):26, 2007. (2007) View

wham-f95

Fortran 95 implementation of STWHAM/PTWHAM.

wham-f95 v1.0

Jun 09, 2008

Download Package

Download Links

wham-f95.tgz

Jun 09, 2008

9 KB

Any

Source code

.tgz archive of Fortran 95 code for STWHAM/PTWHAM

PLEASE CITE THESE PAPERS

Chodera JD, Swope WC, Pitera JW, Seok C, and Dill KA. Use of the weighted histogram analysis method for the analysis of simulated and parallel tempering simulations. JCTC 3(1):26, 2007. (2007) View

whamtools-java

Java-based implementation of STWHAM/PTWHAM and related tools.

whamtools-java v1.0

Jun 09, 2008

Download Package

Download Links

whamtools-java.tgz

Jun 09, 2008

56 KB

Any

Source code

.tgz archive of Java code for WHAM tools.

PLEASE CITE THESE PAPERS

Chodera JD, Swope WC, Pitera JW, Seok C, and Dill KA. Use of the weighted histogram analysis method for the analysis of simulated and parallel tempering simulations. JCTC 3(1):26, 2007. (2007) View

SimTK is maintained through Grant R01GM124443 01A1 from the National Institutes of Health (NIH). It was initially developed as part of the Simbios project funded by the NIH as part of the NIH Roadmap for Medical Research, Grant U54 GM072970.

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