25th June, biweekly GROMACS developer meeting - afternoon edition

Developers discussions
2

Brief summary of today call:

  • Question on CMAP and free energy and GPU kernel. GPU kernel is not necessary since it can be offloaded to CPU.
  • Discussion on new implementation of tabulated potential MR!5194
  • Question on awareness of new publication on ACSomega about acceleration of the free-energy perturbation calculations on GPUs
  • The status of the pairlist implementation connected to extension of MDmodule to other QM package MR[!4316] (Add getSimplePairList() (!4316) · Merge requests · GROMACS / GROMACS · GitLab) & MR!4323

Finally next call will be in one month. Nice Summer!