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Markus, I am interested in trying to follow-up on this and more generally to implement CHARMM's lambda-dynamics approaches. How do we start?
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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.