GitHub topics: qm-mm
Eipgen/Neural-Network-Models-for-Chemistry
A collection of Nerual Network Models for chemistry
Size: 698 KB - Last synced at: 2 days ago - Pushed at: 2 days ago - Stars: 132 - Forks: 20
RagnarB83/ash
ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit solution, crystal or protein environment.
Language: Python - Size: 218 MB - Last synced at: 9 days ago - Pushed at: 9 days ago - Stars: 72 - Forks: 17
Sergi-Ortiz/CompChem-TFG
Scripts used in the Chemistry final BSc project (Treball de Fi de Grau)
Language: C - Size: 220 MB - Last synced at: 27 days ago - Pushed at: 27 days ago - Stars: 0 - Forks: 0
Oishika-1/QM-MM_MjGATase_Succinimide
Size: 14.5 MB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 0 - Forks: 0
hopanoid/Enzyme-Reaction-Dynamics-Tutorial
A QM-MM Tutorial of Enzyme Reaction Dynamics
Language: Shell - Size: 9.95 MB - Last synced at: about 2 months ago - Pushed at: 2 months ago - Stars: 1 - Forks: 1
jjg52/interpolated_pmfs
Interpolated PMFs link minima on the Free Energy Hypersurface via interpolation between structures. Iterative examples can be calculated between minima and maxima to smooth the scan. Code written to complement existing fDynamo library.
Language: Roff - Size: 6.48 MB - Last synced at: over 1 year ago - Pushed at: about 4 years ago - Stars: 1 - Forks: 0
ryanmrichard/ForceManII
MM code for QM people
Language: C++ - Size: 15 MB - Last synced at: almost 2 years ago - Pushed at: over 7 years ago - Stars: 1 - Forks: 1
melomcr/QMMM_String_eABF_Tutorial
NAMD QM/MM Tutorial on Free Energy Profile of Reaction Mechanisms
Language: Jupyter Notebook - Size: 484 MB - Last synced at: about 2 years ago - Pushed at: over 6 years ago - Stars: 8 - Forks: 1
MolBioMedUAB/RCBS.py
RCBS.py (Reactivity of Chemical and Biochemical Systems) is a Python package that contains several scripts, functions and classes that simplify the analysis of chemical and biochemical simulations.
Language: Python - Size: 9.33 MB - Last synced at: 14 days ago - Pushed at: about 1 year ago - Stars: 3 - Forks: 0
