[GPU, Core22] Projects p17604 now in FAH

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sukritsingh
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Joined: Sat Mar 14, 2020 11:53 pm

[GPU, Core22] Projects p17604 now in FAH

Post by sukritsingh »

[GPU] p17604 – MET kinase Umbrella sampling test - https://stats.foldingathome.org/project?p=17604
<project type="OPENMM_22" id="17604">
<stats-credit v="40000"/>
<deadline v="5"/

This is, to my knowledge, the first test of using Umbrella sampling on FAH (a method where a spring is attached to an individual simulation to "pull" it to a certain state). The massively parallel nature of FAH means that we can sample multiple springs/umbrellas at once, so this project has 400 RUNs (each a unique spring) and 5 CLONEs per RUN. Due to the location of the springs relative to the protein (far away means a lot more work), there may be some variation in PPD per RUN, or some slowdown.
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