XtalPi Force Field (XFF)
XtalPi Force Field (XFF)[1] is an AMBER compatible drug-like molecular force field.
XFF achieves an outstanding performance in reproducing QM energies and geometries, as well as free energy perturbation (FEP) accuracy.
The server provides bond, angle, dihedral, and Lennard-Jones parameters. The recommended partial charge model for XFF is RESP. The user can obtain it with AmberTools and Gaussian, and upload it as a separate charge file.
The server provides parameter and topology files for common molecular dynamics packages such as Amber, CHARMM, and Gromacs.
Supported input format: mol, sdf.
Supported partial charge file format: mol2, single-column data file, or two-column data file
Contact us: xff@xtalpi.com
Details for different versions of XFF
| XFF Version | Release Note | Release Date |
|---|---|---|
| 1.0 | The version used in the XFF manuscript | Dec. 27, 2022 |
| 1.1 | Fix the torsion parameters related to the following structures:
|
June 28, 2023 |
GENXFF user manual
By downloading GENXFF or getting XFF parameters online, you agree to our license agreement.