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GROMACS can not reproduce properties with the GROMOS force fields - Redmine #2884

The GROMOS force fields have been parameterized with a physically incorrect multiple-time-stepping scheme using a twin-range cut-off. When using a single range cut-off (or a physically correct Trotter multiple-time-stepping scheme as introduced in version 4.5), physical properties, such as densities of liquids, can differ from the intended values. Thus GROMACS could no longer reproduce all properties of the GROMOS force fields since the GROMOS scheme was removed in version 4.5 released in 2010.

Note that certain properties or certain molecules might be affected less by this, but we will perform such checks. Therefore a warning will be added in grompp in version 2019.2 when a GROMOS force field from the GROMACS distribution is used. We will consider removing the GROMOS force fields in version 2020 to avoid generation of incorrect results.

(from redmine: issue id 2884, created on 2019-03-08 by berkhess, closed on 2019-08-24)

Add grompp warning with use of GROMOS FF

Replaced GROMOS-based simulation database entry with similar
OPLS-based one, since our test systems should not trigger warnings
unless that is the intent of the test.

Refs #2884

Change-Id: I55afcf7ea5b423fa27792acebe09ea520b475974
  • Revision 3c14bc8b by Berk Hess on 2019-07-31T12:04:21Z:
Add grompp warning with use of GROMOS FF

Added OPLS-based simulation database entry to replace
the current GROMOS-based one, to avoid simulations triggering
warnings when this is not the intent of the test case.

This commit was cherry-picked from release-2019 and updated for master
branch. The latter makes more widespread use of the GROMOS test setup
that we wish to replace.

Split some PME tests so that we test normal PME with xyz PBC
separately from walls with xy PBC.

Removed unused duplicate files in testing.

Refs #2884

Change-Id: I55afcf7ea5b423fa27792acebe09ea520b475974