OpenMM is a toolkit for molecular simulation using high performance GPU code.
Role in this project:
Back-end Developer Contributions:49 commits, 1 PR, 14 comments in 6 months
Contributions summary:Saurabh's contributions primarily revolve around implementing and modifying functions within the Amoeba multipole force platform of the OpenMM molecular simulation toolkit. They focused on adding and implementing functions to calculate permanent and total dipole moments. Furthermore, the user worked on integrating the LabFramePermanentDipoles function into the CUDA kernels, ensuring the proper retrieval of dipole moments within the OpenMM framework. These modifications enhanced the AMOEBA force field capabilities within the simulation environment.
gpumolecular-simulationsimulationmolecular-dynamics
The tree sequence toolkit
Contributions:17 PRs, 13 pushes, 19 branches in 2 years
bioinformaticssequence