Does anyone have benchmark for performance of OpenMM on NVIDIA A10 GPUs? How is it compared to RTX3090, A5000, A5500?
Thanks!

Hello OpenMM Team, I am trying to compile OpenMM from source and install the Python API under my home directory on a cluster for which I don't have root access. The PYTHON_EXECUTBLE variable is set to the python executable provided by the cluster administer. When I run "make PythonInstall", OpenMM t...

Hi, Is there a way to exclude specific particles from GBSAOBC force as if they do not exist in the system? The current implementation requires that GBSAOBC force has the same number of particles as the system does and there are no methods to add exclusions. Thanks.

Xinqiang

Yes. The workaround works. Thanks!
Xinqiang

Several Custom*Forces have the method getTabulatedFunction(). The method getTabulatedFunction returns an TabulatedFunction object. How can we call setFunctionParameters() on the returned TabulatedFunction object in Python? The TabulatedFunction class is a generic class and does not have the method s...

This feature would be very helpful for running many meta dynamics like algorithms, which need to repetitively modify the biasing potential and these biasing potential can be represented by the tabulated functions.

Will adding this feature involve a lot work?

Thanks,
Xinqiang

Can we update a TabulatedFunction in a Custom*Force without reinitializing the Context? I have tried to do it using the following procedure, but it does not work. OpenMM::Continuous1DFunction* func = (OpenMM::Continuous1DFunction*) &(Custom*Force -> getTabulatedFunction(0)); func -> setFunctionParam...

Do you mean the force explicitly varies based on time? No. The biasing force does not depend on time explicitly. For the force F on the collective variable V, I need to repetitively add a Gaussian shape potential to the force F. This means after running a short time of simulation, the force F shoul...

After reading through the threads related to metadynamics in both this forum and github, I'm confused with what's the best way to run metadynamics using the newest OpenMM. In the metadynamics I'm trying to run, the collective variables include the energies. I also want to define my own way of adding...

Thanks for the quick fix. I have tested it and it does fix the problem.

Xinqiang