• MOPS2: Molecular Order Parameters S2

    MOPS2 is Python program that allows to compute bond vector S2 order parameters from MD trajectories. The software and detailed installation instructions are available at https://github.com/schilli/MOPS.

  • FACTSMEM: a Generalized Born implicit solvent model for membranes

    Will come soon...

  • Zn2+ and Cu2+ dummy models for classical MD simulations

    The topology and parameter files for nonbonded dummy models for Zn2+ and Cu2+ as published in Development and Application of a Nonbonded Cu2+ Model That Includes the Jahn-Teller Effect by Q. Liao, S.C.L. Kamerlin, and B. Strodel, J. Phys. Chem. Lett., 6, 2657-2662 (2015) are provided: Download zip file.

  • Cationic dummy models with ion-induced dipole interactions for MD simulations

    The topology and parameter files for nonbonded dummy models for Mg2+, Al3+, Fe3+, and Cr3+ as published in Extending the Nonbonded Cationic Dummy Model to Account for Ion-Induced Dipole Interactions by Q. Liao, A. Pabis, B. Strodel, and S.C.L. Kamerlin, J. Phys. Chem. Lett., 8, 5408-5414 (2017) are provided: Download zip file.