Gianni De Fabritiis

We don't care about triclinic On Fri, May 5, 2023, 20:44 Raul ***@***.***> wrote: > I meant rectangular, yes. The cell list requires to bin the domain and > identify...

TorchMD can batch multiple parallel copies of the same protein. If you want to batch different proteins, you can probably do that with some hacks. TorchMD-NET would support it, so...

Follow the new installation instructions. We called it back ACEMD. https://software.acellera.com/acemd/install.html On Fri, 5 May 2023 at 21:22, anicoli ***@***.***> wrote: > Dear Developers, > > We have bought a...

we should probably not have something called numbonds On Fri, 23 Dec 2022 at 16:10, Raimondas Galvelis ***@***.***> wrote: > Molecule.atomselect doesn't recognize numbonds. This is a deviation from >...

maybe just remove the files and add just a README pointing to the openmm.org page for installation instructions On Mon, Aug 16, 2021 at 4:57 PM Christian Clauss ***@***.***> wrote:...

one case where batch computation is useful and we use it outside openMM is neural network potentials. In this case, it is natural to batch the NN force calculations while...

it would be nice to have some benchmarks On Mon, Jan 22, 2024 at 8:22 PM Peter Eastman ***@***.***> wrote: > It should work ok with the GPU, at least...

I have heard the opposite for 4090 and alike, so it would be nice to have numbers On Mon, Jan 22, 2024 at 9:04 PM Philip Turner ***@***.***> wrote: >...

Are you storing the data in a dictionary? On Fri, Jan 19, 2024 at 11:20 AM Raul ***@***.***> wrote: > Fix is already merged and will be included in lightning...

we cannot merge this for now, use it in a branch for now. Once we finish what we are doing we will come back to it to see how it...