Objectives | Team |
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Main objective: Find and implement a fast and accurate method for assigning charges in OFF toolkit. Test the influence of charges and LJ parameters on force field accuracy / parameterization protocols. | Project owner: Michael Schauperl (Deactivated) |
Objectives for 2020: | Team members: Michael Gilson John Chodera Hyesu Jang |
Current Projects | |
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Driver | Project / Study |
Problem Space | |||
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Scientific questions |
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Ongoing Work | |||
Problem Owner | Problem | Solution | Personal space |
Infrastructure requirements
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AMBER, GROMACS and OpenMM have capability of running simulations with off-site charges. The problem is that not all off-site charges will work in all packages. We got the specific ones we want implemented in OpenMM, but not all are necessarily available in AMBER and GROMACS..
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Idea Bucket
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This is the space to collect scientific questions, ideas, solution proposals, etc for future work in chemical perception space
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Idea Owner
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