Gianni De Fabritiis

for now we have separated appending with saving, so that saving is not done as frequently

There was some indication that the total mass had to stay the same, but I never quite understood why. Clearly scaling all the masses up for every atom does not...

HI Anton, I worked with DPD for my years. Can you clarify speed-ups compared to what? DPD is ultimately an expensive thermostat which preserves hydrodynamics plus a conversative force field...

Hydrodynamics will contribute to long-range correlations which will speed up diffusion of such large systems. Usually this allows you to see more physics, rather than just being a speedup problem....

hi, thanks for the clarifications. I expect that we will be implementing more CG stuff in OpenMM, because we are working on it. A DPD thermostat could be one, but...

Because of the way lighting works we could only do it this way On Mon, Aug 29, 2022 at 10:27 AM Raimondas Galvelis < ***@***.***> wrote: > Which function is...

it recovers automatically in just a few epochs. I don't see it as a problem. On Thu, Jul 8, 2021 at 1:25 AM Peter Eastman ***@***.***> wrote: > I've been...

@peastman is SPICE returning forces or gradients? all_dy = ( pt.tensor(mol["dft_total_gradient"], dtype=pt.float32) * self.HARTREE_TO_EV / self.BORH_TO_ANGSTROM )

so you are not using that loader? Which one are you using? On Fri, Aug 26, 2022 at 5:52 PM Peter Eastman ***@***.***> wrote: > I'm not sure. Raimondas wrote...

The datasets measure forces and I would expect that they store forces On Thu, Aug 25, 2022 at 2:51 PM Raimondas Galvelis ***@***.***> wrote: > Ping: @PhilippThoelke @giadefa > >...