OpenMM/Zephyr and Lipid Models

[Jeff Johns]

I would like make a DMPC monolayer membrane model with embedded drug molecules to model blood–brain
barrier partitioning using CUDA and OpenMMZephyr.
Sorry for this naive question, but it is not clear to me what is possible with OpenMM Zephyr.

I have the pdb files and GROMACS itp molecular topology for the GROMOS96 53a6 force field that works for for DMPC.

Can I setup everything using Zephyr then run MD manually using the GROMOS96 53a6 forcefield or will OpenMM only use Amber forcefields.

I could do everything in GROMACS but I want my students to do this as a project, and want the speedup of CUDA.

Many thanks for your advice.

[Mark Friedrichs]

Hi Jeff,

Zephyr/OpenMM does not currently support the GROMOS96 force field. If you want to get the speedup of OpenMM through Zephyr, you would have to generate a tpr for one of the Amber force fields.

Mark