Ludovico Pipitò

Generally .pdb and .psf resnums ( 52 SER 52 SER...) can have letters in their code and the alternative conformations can be read from those. I'm proposing to change the...

To the best of my knowledge the only reference I could find for psf is the CHARMM-GUI section: **[https://www.charmm-gui.org/?doc=lecture&module=pdb&lesson=6](url)** These PSFs with alternative conformations derive from VMD's psfgen autopsf when...

Thank you for the quick response! Yes, I have and everything works well if I run one GPU only. The GPUs are 4, all NVIDIA GeForce RTX 2080 Ti and...

I haven't tested the latest release. I will try and will report back ASAP. Sure, I will write a quick snippet with a benchmark system to replicate the process. Thank...

I created a quick test case and included the psf and pdb in this WeTransfer link. I am now running with the latest 8.1.1 version. https://we.tl/t-NTe8z19pTe When producing for more...

Hi! I have tried again some more tests, and the error still remains. For now, I'm running that piece of software randomly assigning a GPU. Edit: since I upgraded to...

Hi everyone! I am playing around a bit with Python's multiprocessing and multiple GPUs on the same thread. I will try the approach used by @axsk and see how it...