Project

General

Profile

Task #1852

Updated by Mark Abraham 10 months ago

We can do this readily once we're sure we have no tests that need the group scheme. Regressiontests have been ported, TPI tests have been disabled, if we find any others we can discuss.

At some future time, hopefully soon, we will
* decide how to read tables from grompp or mdrun for the Verlet scheme (some work in Gerrit now)
* got GPU and CPU kernels working for user tables (some work in Gerrit now, none for CPU)
* got no-PBC simulations working for nxnxm Verlet (in Gerrit now)
* test particle insertion working for nbnxm Verlet
* FEP kernel ported to nbnxm-style pair lists
Anything else?

We removed AdResS long ago.

Some suggested patches that might make sense to implement this are found in the checklist.

Back