Results for "oniom"

6 skills found

A python implementation of pdb2oniom for QM/MM (ONIOM) calculations

:arrow_right_hook: QM/MM interfacing in Python :leftwards_arrow_with_hook:

Python-based reactions in explicit solvent with trajectories via ONIOM

Python interface for subtractive QM/MM calculations with AMOEBA polarizable force field using Gaussian16 and Tinker.

No description available

解决orca5调用xtb进行QM/XTB计算的时候，重复计算浪费资源的问题。通过控制xtb文件加速orca QM/XTB 计算。