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MobleyLab / alchemical-analysis

An open tool implementing some recommended practices for analyzing alchemical free energy calculations
MIT License
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Free energy difference as a function of time #130

Closed pallavsen007 closed 1 month ago

pallavsen007 commented 1 month ago

Time (ps) Forward (kJ/mol) Time (ps) Reverse (kJ/mol) 50.0 28.558 +- 1.766 0.0 20.017 +- 0.608 100.0 23.895 +- 1.474 50.0 19.122 +- 0.645 150.0 21.008 +- 1.144 100.0 19.478 +- 0.675 200.0 20.907 +- 0.991 150.0 19.671 +- 0.732 250.0 20.431 +- 0.877 200.0 19.919 +- 0.781 300.0 20.385 +- 0.789 250.0 20.333 +- 0.877 350.0 19.907 +- 0.731 300.0 20.232 +- 1.013 400.0 20.133 +- 0.684 350.0 20.306 +- 1.189 450.0 20.475 +- 0.641 400.0 19.996 +- 1.460 500.0 20.017 +- 0.608 450.0 17.342 +- 1.932

This is the data from samples/gromacs/data/3-methylindole-11steps/dF_t.txt

If i am using BAR and have various windows of same lengths how do I get a similar output

davidlmobley commented 1 month ago

See main README.md; this package is no longer maintained or supported and we refer people to alchemlyb instead.