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New MINFF v1.0 release Aug 2026
Whats new: Fixed the wrong order of the Ca-minerals and fine-tuned their ff params.
Updated October 2026. Corrects the Lennard-Jones sigma of 20 polyvalent ions, changes how parameter sets are selected, and adds a licence.
Parameter fix. Transposed and mistyped sigma values are corrected for the trivalent and tetravalent ions in the four Li-Merz HFE blocks OPC3_HFE_LM, OPC_HFE_LM, TIP3PFB_HFE_LM and TIP4PFB_HFE_LM: Ce4+, Cr3+, Dy3+, Er3+, Eu3+, Fe3+, Gd3+, Hf4+, In3+, Lu3+, Nd3+, Pr3+, Pu4+, Sm3+, Tb3+, Th4+, Tl3+, U4+, Y3+ and Zr4+. Some ions carried each other's sigma; Cr3+ and Fe3+ were swapped, for instance. Only sigma changed, and only for those 20 ions in those four blocks. Charges, epsilons and every other parameter set are unaffected. If you have run simulations with any of these ions using an earlier download of v1.0, those runs used the wrong sigma and should be repeated.
The remaining changes below alter how parameters are selected, not their values.
Breaking change to the .mdp define syntax. The angle force constant is now a separate define, so existing .mdp files must be updated:
| before | now |
|---|---|
-DGMINFF_k500 |
-DMINFF_k500 |
-DMontmorillonite_k500 |
-DMontmorillonite -DMINFF_k500 |
The four ffnonbonded_tminff_k*.itp files and ffnonbonded_tminff_all_k_sorted_by_mineral.itp are replaced by a single ffnonbonded_tminff.itp. Tailored sets should now include forcefield_tminff.itp, which also pulls in the new ffbonded_tminff.itp. That file fixes the Unknown bond_atomtype error which previously made every tailored set fail at grompp.
Ion atomtypes are now consistently signed with ASCII + and -, replacing the U+2212 minus sign previously used for halides in the Li-Merz sets. Residue and moleculetype names are unchanged, so existing .gro and .top files still work.
JSON block keys for the general sets follow the define and are now MINFF_k*; tailored keys such as Kaolinite_k500 are unchanged.
MINFF is released under the MIT Licence. GROMACS-derived files remain LGPL-2.1-or-later; see NOTICE.