Ye Ding

icon indicating a website link https://dingye18.github.io icon indicating an email [email protected]

icon location Beijing, China icon location PhD of Computational Biophysics. Graduate from School of Life Sciences, Westlake University. Currently working at ATOMBEAT.

Results 5 comments of Ye Ding

DP Mask Model

> Could you provide an unittest to ensure it can work? Of course. But it may take a few days. Since I'm a little busy today......

DP Mask Model

Many works are required for the consistent of dp_mask and DP 2.x version. Refactor of dp_mask implementation is needed. I will post a new PR and unit test cases later.

[Feature Request] Support for machine learning force field in OpenMM DMFF plugin

Fixed in PR #154

[Feature Request] Efficient neighborlist construction/usage plugin for nonbonded force calculation

FYI: https://github.com/openmm/NNPOps/tree/master/src/pytorch/neighbors

Charge in consistency between the files in gromacs_solvated.tar.gz and gromacs.tar.gz

Well, I did a simple analysis today. If we compare the non-bond parameters only, there are 452 molecules that contain different parameters between gromacs_solvated.tar.gz and gromacs.tar.gz. But some of the...