New and improved features¶
A feature-limited version of the PLUMED interface is available¶
A basic version of the PLUMED interface is now bundled by default in GROMACS.
With a non-Windows installation, it is possible to invoke PLUMED directly from the command line using the
-plumed option of the gmx mdrun command, followed by the path to a PLUMED input file.
This can be done without the need to apply a patch as in previous GROMACS versions.
Importantly, this interface is not feature complete, see the section in the manual for the details.
Support for amino-acid-specific energy correction maps (CMAPs)¶
Previously, energy correction map (CMAP) types could only be specified using atom types and were applied to atoms in an amino-acid-agnostic way. CMAP types can now be specified using both atom types and residue types, which enables support for recent Amber force fields (ff19SB and later versions).
Neural Network Potential support¶
Basic support has been added to perform simulations with Neural Network Potentials (NNPs). These models can be trained to reproduce forces and energies at ab initio levels of accuracy, based on training data from electronic structure calculations with e.g. DFT or CCSD(T). Importantly, GROMACS does not include any pretrained models, so users need to train their own models or load pre-trained models from external sources. As of now, the interface supports NNP models trained in PyTorch. For details on usage and building GROMACS with LibTorch support, please see the NNPot section in the reference manual.
Add Custom Improper Dihedrals in specbond.dat¶
This change allows users to specify an improper dihedral resulting for a special bond (i.e. a thioester connection resulting in a SP2 group) in the specbond.dat file which is read during the pdb2gmx preprocessing step.