[GPU, Core22] Projects p17604 now in FAH
Posted: Fri Jul 29, 2022 4:54 pm
[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.
<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.