Objectives | Team |
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Main objective: Describe the main objective of this research (sub)project 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: Describe the main goals of this research project for 2020 (or the next OFF release) | Team members: Michael Gilson John Chodera Hyesu Jang |
Current Projects | |
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Driver | Project / Study |
@ the main driver for a particular problem in this (sub)project | Describe briefly the problem you are currently working on |
Problem Space | |
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Scientific questions |
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Describe what infrastructure is required for this project. Link to the relevant infrastructure page. Tag relevant team members if needed.
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
What datasets are generated or needed for this project? Link to relevant Confluence, Google drive, Github or Zenodo pages. Tag relevant team members if needed.
Add here any notes and comments you might have about the project progress, problems encountered, etc.
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..