This is a follow-up to a question posed here: https://simtk.org/plugins/phpBB/viewtopicPhpbb.php?f=161&t=9915&p=0&start=0&view=&sid=57003378c953ab6b8311eb26f642dcfe The topic is unrelated to the original post, so I thought I would follow up in a new thread. I have tried installing the development ve...

That's very helpful, Peter, thank you.

Cheers,
Nick

Hi Peter - Do you have a sense of whether what Nvidia calls "mixed precision" on its new T4 card will be suitable for running in mixed precision mode in OpenMM? https://www.nvidia.com/en-us/data-center/tesla-t4/ If so, it seems like the T4 might have a good price/performance ratio. Any feeling for t...

Perfect. Thanks again for your efforts.

Cheers,
Nick

Hi Peter - I'm interested in having a ParticlePair CustomGBForce that depends on the z-coordinates of the interacting particles. Is it possible to implement such a force by using SingleParticle computed values that depend on the z-values of the interacting pair of particles inside the energy express...

Hi Peter -

No trouble at all. Thanks for looking into it. I made everything symmetric and now all of the platforms are giving nearly identical answers. Good catch!

Thanks,
Nick

Hi Peter - I've pared it down to a pretty minimal example. When I run testminimalexample.py, I get: CPU #"Step","Potential Energy (kJ/mole)","Temperature (K)" 1,0.0,0.0 Reference #"Step","Potential Energy (kJ/mole)","Temperature (K)" 1,0.0,0.0 OpenCL #"Step","Potential Energy (kJ/mole)","Temperature...

Hi Peter - I'm working on a model that is implemented primarily using the Python API. One of my forces is a CustomGBForce that includes tabulated functions. When running a test simulation, simply changing the platform from OpenCL to CPU (or Reference) gives me different answers, and the cause of the...

You are right, the CustomCompoundBondForce seems to not like my implementation even for small systems, though I'm not quite sure why. Would the easiest way to write the plugin be by analogy to the CustomGBForce code? If so, do you think that it would be a fairly straightforward analogy or are there ...

This is great. I think that I got the density-dependent 1- and 2-body terms working. I'm also interested in implementing a density-dependent hydrogen bonding potential. The way this is supposed to work is that there are interactions between all pairs of residues (i, i+4) and the energy is the produc...