Updates | JE (or DM) | Save the date for an OMSF meeting May 16th and 17th in Leiden, NL! We are planning it to immediately follow the Alchemistry Workshop, so if you are planning to attend that meeting, consider extending your trip by two days. Details to follow! OpenFF Toolkit 0.14.4 is out, with NAGL in the public API. Introduce Hannah Turney Infrastructure update (slides) Science update (recorded) JC – What integrators / Barostats were used for the OpenMM vs Gromacs? CC – I’m using Langevin middle integrator in OpenMM, GROMACS is using canonical velicoty rescaling from bussy for temperature and pressure JC -0- Those might gitve very different ensembles. You might just try comparing densities and average enthalpies. CC – What was solution? Stochastic integrator in gromacs? JC – We’d need to work with MS to idenify that. The thing with large timetsteps is that you can get timestep-dependeint perturbations. So like BSwope had to extrapolate results to “0 timestep” to get good results. CC – Gotcha - I’ll follow up with MShirts.
JC – Chapin: Did we end up excluding the idea of using the QM energies directly without constrained optimization in fitting, which would accelerate fitting experiments? Just curious if strong evidence emerged to discount that approach (which has worked well for espaloma) JC – And I'd love to learn more about the torsion issue Brent is looking into BW – I’m working on a deeper dive/want to update this plot, but I’m having trouble reproducing the Sage fit. JC – More details on the underlying issue? DM – CBayly got a little too clever when making the initial torsion patterns.
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