Hi Peter, Thank you so much for the help! I updated the CUDA Toolkit from Nvidia to 11.4, then changed my bashrc file to reflect this, and your suggested change. After that I was able to install using simply conda install -c conda-forge openmm cudatoolkit=11.4 It seems to be working great now, thank...

Hi All, I am attempting to install openmm on a gpu accelerated linux machine. I installed openMM and cudatoolkit using the: conda install -c conda-forge openmm cudatoolkit which installed the following versions: openmm 7.7.0 py39h15fbce5_1 conda-forge cudatoolkit 11.6.0 habf752d_10 conda-forge my nv...

It looks like there were some inconstancies. I removed the cudatoolkit I had installed and openMM and reinstalled both on the machine. Both machines are working now.
Thank you for your help and time!

Thank you for the help. I was able to download the beta cuda 7.5 and well anaconda to install the cuda toolkit in a new environment on one of my machines and it is working. However, on a machine that is very similar I did the same steps and it is still not working. This time there is a different err...

Hi all, I am having when attempting to run outputs from the CHARMM-GUI (generated for openMM). I can get a simulation to run on the GPU if I create my own input files. my nvcc --version is 10.0.130 and the pythom -m simtktestInstallation is normal. However when using the CHARMM-GUI I get the followi...

Hi All, We have been attempting to implement the enhanced sampling method of simulated tempering using openMM. We had a question regarding if we are implementing the weights correctly. We let the script determine the weights for us, but provide a min and max temp as well as a number of temperatures ...

Hi All, We have been attempting to implement the enhanced sampling method of simulated tempering (simulated_tempering.txt). We noticed that in all of the runs we have performed, about half way through, some of the ions form a lattice structure. Is this a product of the simulated tempering method? Ho...

Hi all, I am attempting to run an MD simulation of a tetramer system. We noticed that the tetramer immediate blows apart into either two dimers (in one system tested) or into four monomers. We tried this on four different systems and never saw the tetramer stay intact. We do not seem to have this pr...

Thank you!

Hi all, I am trying to run a metadynamics simulation where the collective variable is bond length. I am trying to track a closed state of the protein which occurs when the distance between to atoms in within a given range. However when I run the attached script (abbreviated) I get the resulting plot...