RECENT POSTS
- Introduction to FreeBSD Security Best Practices
- Working with Package Management in FreeBSD
- Understanding FreeBSD Security Advisories and Updates
- Troubleshooting Common System Administration Issues in FreeBSD
- Tips for Hardening FreeBSD to achieve System Protection
- Setting Up DHCP Server in FreeBSD
- Secure User and Group Management in FreeBSD Systems
- Secure Remote Access with SSH in FreeBSD
- Optimizing System Performance in FreeBSD
- Network Packet Capture with tcpdump in FreeBSD
- All posts ...
Do you have GDPR compliance issues ?
Check out Legiscope a GDPR compliance software, that will save you weeks of work, automating your documentation, the training of your teams and all processes you need to keep your organisation compliant with privacy regulations
Nwchem
Jul 20, 2023
High-performance computational chemistry software
NWChem aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters.
NWChem software can handle
- Biomolecules, nanostructures, and solid-state
- From quantum to classical, and all combinations
- Ground and excited-states
- Gaussian basis functions or plane-waves
- Scaling from one to thousands of processors
- Properties and relativistic effects
Checkout these related ports:
- Zx - MQT ZX A library for working with ZX-diagrams
- Zotero - Reference management for bibliographic data and research materials
- Yoda - Particle physics package with classes for data analysis, histogramming
- Xtb - Semiempirical Extended Tight-Binding Program Package
- Xmakemol - Molecule Viewer Program Based on Motif Widget
- Xdrawchem - Two-dimensional molecule drawing program
- Xcrysden - Crystalline and molecular structure visualisation program
- Xcfun - Exchange-correlation functionals with arbitrary-order derivatives
- Wxmacmolplt - Graphical user interface principally for the GAMESS program
- Wwplot - Plotting tool for experimental physics classes
- Wannier90 - Maximally-localized Wannier functions (MLWFs) and Wannier90
- Votca - CSG and XTP libraries for atomistic simulations
- Voro++ - Three-dimensional computations of the Voronoi tessellation
- Vmd - Molecular visualization program
- Vipster - Crystalline and molecular structure visualisation program