Yingze Wang

icon indicating a website link https://scholar.google.com/citations?user=63NllQcAAAAJ&hl=en

icon company University of California, Berkeley icon location Berkeley, CA icon location PhD Candidate @ UCBerkeley Chemistry. Research interests: Computational Chemistry, Drug Discovery, Molecular Dynamics, AI for Science

Results 2 issues of Yingze Wang

Parallel job submit & Restart from checkpoint

Hi, I am parametrizing a drug-like ligand with Poltype2 and it seems to take several days which exceeds the time limit on my cluster. I am wondering if there is...

The sign of forces is incorrect

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I found that the sign of forces in the dataset is incorrect. Take the first frame of ANI-MD dataset as an example: Below is the forces given by gaussian (unit:...