Lee-Ping Wang

Second Decimal Place Errors in ECP Analytic Gradients

3

The context of this issue is that I got a report from @bennybp that a number of QCArchive geometry optimizations were failing, in which geomeTRIC was used to optimize the...

Adds the internal coordinate interpolation feature developed by LPW and Heejune Park. Before merging we need to add tests, examples, and documentation.

This PR tracks the implementation of a constrained quartic fit for improving convergence speed. It is not finished.

Added script to scan the torsional surface of general molecules. Example added for propanol.  ``` --== Ramachandran Plot of Optimization Status for propanol.0-1-6-10-11 ==-- --== Blue: Optimized, Green: Found...

GLIBCXX error when attempting to import

12

Hi there, The CI tests for geomeTRIC have failed with an `ImportError` recently, and the logs show a GLIBCXX version error when attempting to load OpenMM 8.0's shared library file:...

Computing the minimum image distance, excluding self

6

Hi everyone, I know it's been a while. :) I've been using mdtraj for a lot of my simulation analysis, and recently I've revisited the old problem of how can...