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 |
Problem Space | |
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Scientific questions |
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Possible solutions |
Ongoing Work | |||
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Problem Owner | Problem | Solution | Personal space |
Infrastructure requirements
Library charge implementation in OFF toolkit
BCC support
RESP implementation / support
Graph convolutional network (GCN) charges and WBOs
Fast, free replacements for AM1-BCC and WBO
Conformer generation and quantum chemistry
Graph convolutional networks
Data resources
Notes
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..
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 | |
Idea Owner | Idea |