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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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Axis limits on free energy versus time plot can be unreasonable in some cases #67

Open gduarter opened 8 years ago

gduarter commented 8 years ago

It would be interesting to adjust the axis range in such a way that if the error associated to a point in the plot is bigger than, say, 1.0 free energy unit, the scripts only prints the graph within a reasonable range. This way plots like the one attached here wouldn't happen. dF_t_5ns_acetaminophen.pdf

davidlmobley commented 8 years ago

Can you provide a link to the .xvg files for this to make troubleshooting/fixing easier? (i.e. Dropbox link)

On Wed, Jan 13, 2016 at 2:04 PM, Guilherme notifications@github.com wrote:

It would be interesting to adjust the axis range in such a way that if the error associated to a point in the plot is bigger than, say, 1.0 free energy unit, the scripts only prints the graph within a reasonable range. This way plots like the one attached here wouldn't happen. dF_t_5ns_acetaminophen.pdf https://github.com/MobleyLab/alchemical-analysis/files/89550/dF_t_5ns_acetaminophen.pdf

— Reply to this email directly or view it on GitHub https://github.com/MobleyLab/alchemical-analysis/issues/67.

David Mobley Associate Professor Department of Pharmaceutical Sciences Department of Chemistry 3134B Natural Sciences I University of California, Irvine Irvine, CA 92697 dmobley@uci.edu work (949) 824-6383 cell (949) 385-2436

davidlmobley commented 8 years ago

@gduarter - can you provide a link for the .xvg files for this?