OpenMM toolkit for computing Stark shifts for Stark vibrational probes
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This project provides a toolkit for use with OpenMM for the computation of Stark probes using a consistent treatment of electrostatic effects affecting the Stark vibrational probe.

This project provides a toolkit for use with OpenMM for the computation of Stark probes using a consistent treatment of electrostatic effects affecting the Stark vibrational probe. It provides a set of StarkReporter modules for use with the OpenMM app and corresponding analysis scripts to compute effective Stark shifts.

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John Chodera
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Kyle Beauchamp

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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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