search

bharurn / mimicpy

Python based tools for preparing MiMiC QM/MM simulations
GNU General Public License v3.0
1 stars 0 forks source link

Efficient GRO reader #7

Closed bharurn closed 4 years ago

bharurn commented 4 years ago

Efficiently read GRO files, and combine them with MPT topology for QM region atoms selection without the use of visualisation software.