Molecular dynamics for Metal-Ligand interactions

This page summarizes the projects mentioned and recommended in the original post on /r/comp_chem

Our great sponsors
  • InfluxDB - Power Real-Time Data Analytics at Scale
  • WorkOS - The modern identity platform for B2B SaaS
  • SaaSHub - Software Alternatives and Reviews
  • nwchem

    NWChem: Open Source High-Performance Computational Chemistry

  • I still use VMD sometimes but I don't use GAMESS anymore. It is a bit difficult to make recommendations without knowing your knowledge level and the operating system that you are using. If you are comfortable with Python, you could start with Psi4. If you know how to compile programs you can try building and running NWChem. Orca is also popular but I have not used it myself. If you are at a university you may have access to other proprietary quantum chemistry programs such as Gaussian or ADF. You can choose any of the programs available to you, and then follow the tutorials and examples in the manual. Once you understand the basics it is easy to learn how to use any program as they all share common features.

  • InfluxDB

    Power Real-Time Data Analytics at Scale. Get real-time insights from all types of time series data with InfluxDB. Ingest, query, and analyze billions of data points in real-time with unbounded cardinality.

    InfluxDB logo
NOTE: The number of mentions on this list indicates mentions on common posts plus user suggested alternatives. Hence, a higher number means a more popular project.

Suggest a related project

Related posts