Phonons
band structures and density of states; material waves; sound, light, and heat
Rowan Newsletter
Rowan is building modern computational tools for chemistry.
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Latest posts
Performance Optimization
or, how to get more Rowan for your dollar
LogP, API Key Budgets, and a User Survey
the golden mean of logP; three approaches to predicting logP; API key budgets for low-trust delegation; a user survey and some blog posts
NMR Spectroscopy
the importance of NMR spectroscopy; the languorousness typical of state-of-the-art methods; MagNET, a new model, and its Rowan workflow; testimonials and case studies; new agent benchmarks
Automating Transition-State Search
strings and bands; interpolating between states; searching for transitions; confirmation; Vicena integration; recent blogs
Well-Prepared Proteins and How to Use Them
better protein preparation through ML; Gnina & covalent docking; MM/GBSA refinement; fast MD and more trajectory analysis; synthetic RBFE intermediates; resubmitting FEP graphs without rerunning legs
Symmetry, X-Ray Diffraction (XRD), Band Structures, and Elastic Tensors
symmetry and asymmetry; reflections on X-rays; structure, both electronic and crystalline; stressing crystals
openconf and other Open-Source Projects
enabling & being enabled by open science; lacunæ in open-source conformer generators; a fast Monte Carlo–powered solution; macrocycles; obtaining topologies from 3D coordinates; fast Butina splitting
OpenFold3 and Co-Folding with Templates
a new and different co-folding model; co-folding conditioned with user-specified templates; protein structure overlays; support for the mmCIF file format
Quantum ESPRESSO & Academic FEP Access
why one should run plane-wave DFT; how to configure and run Quantum ESPRESSO in Rowan; a graphitic case study; FEP now available for academic groups; a fast way to do Butina splitting on big datasets