Peter Eastman
Peter Eastman
I'm investigating a problem reported by a user who is using PLUMED with OpenMM: https://github.com/openmm/openmm-plumed/issues/65. They report that it creates an empty COLVARS file, while writing the actual output to...
**Is your feature request related to a problem? Please describe.** Creating a Topology requires you to provide bond orders and formal charges. Sometimes that information is not available, like when...
To test the OpenCL platform on CI, we use AMD's CPU based OpenCL implementation. This involves using a very old SDK that isn't available from AMD anymore. Their modern frameworks...
A question that occasionally comes up is how to implement Monte Carlo simulations. That's a broad category that can mean a lot of different things. It's worth considering whether we...
Batch computation is a feature that's been requested a few times. The idea is that you want to run many simulations of identical systems, or perhaps just evaluate the energies...
This is another attempt at replacing the obsolete AMD CPU OpenCL we're using for CI. I'm also trying the Intel OpenCL in #4366. That one is running into accuracy problems...
Implements #3757. This adds SymmetrySite, a new virtual site class that applies a symmetry transform to a single other particle. If the original particle is at position $r$, the virtual...
This is to continue the discussion that started in #3934. On AMD GPUs, the OpenCL platform is sometimes several times slower than the HIP platform. We're trying to figure out...
adQTB is an approximate method of modeling nuclear quantum effects at much lower cost than RPMD. It's described in https://pubs.acs.org/doi/full/10.1021/acs.jctc.8b01164. Additional implementation details can be found in https://www.mdpi.com/2076-3417/12/9/4756 and https://pubs.acs.org/doi/10.1021/acs.jctc.2c01233....
AMD GPUs seem to be getting more attention these days, and the HIP platform has much better performance than OpenCL. We should consider whether at some point we want to...