Thanks, Anderson thermostat will work!

Hi all, My goal is to incorporate both Accelerated Molecular Dynamics (aMD) for boost potential and Langevin dynamics for temperature control in my system. I'm wondering about the best way to implement this combination: Is it possible to use these as a compound integrator, combining the aMD and Lang...

Thanks a lot for your feedback!
It does make a lot more sense!

Hi all, I would like to implement a temperature dependent potential within the simulated tempering scheme of openmm. The simple example would probably be the Coulomb interaction where the dielectric constant (calling it scale_factor) is T-dependent. I want the updated scale-factor values each time a...

Hi, I am building a coarse-grained model for DNA, where the bases are represented as ellipsoids. In the model, any two bases would interact with each other following Gay-Berne potential. There are other spherical particles in the system too, say sugar beads, phosphate beads and explicit ions, which ...

Hi everyone,
I need to implement a custom anisotropic potential (for example, only repulsive part of the Gay-Berne potential) using OpenMM. Is there a direct way to do this? I welcome any suggestions that you may have!
thanks,
Balaka