Computational and Quantum Chemistry – Telegram
Computational and Quantum Chemistry
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A group dedicated to everything about theoretical and computational/quantum chemistry.
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🎯REMAINDER POST

NyBerMan Bioinformatics Europe organizing 2 days Virtual Workshop on Post Molecular Dynamics Simulation analysis in GROMACS
by @llbschool 📈

🧑‍🏫 Trainer :
Dr. Shiv bharadwaj & Team
Prague, Czech Republic.

The workshop focuses on the following
🪧 Post-MD simulations analysis tools using GROMACS &covers basics to advanced tools such as Stability analysis, Interaction analysis, Principle Component Analysis, MMGPSA calculations, etc.
🪧Will also help you frame the right questions & hypotheses while analyzing your MD trajectories.

🪑Total Available seats : 40
Merit seats are closed, Open for paid seats 🔉

✍️ Registration link :
https://tinyurl.com/nybermd

Benefits of the workshop
📄 A chance to write an MD analysis protocol & publish in magazine
📄The Merit certificates are provided with mentioning grades.
📄All the analysis will be taught using both Protein & Protein-Ligand complex systems.

👥JOIN US FOR BIOINFORMATICS DISCUSSIONS @letslearnbioinformatics
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Just a friendly reminder that this Monday, at 9:00 AM CET starts the Winter School on Computational Chemistry!
I hope everyone was able to register to enjoy the ADF and Gaussian Workshops and lectures from the most prominent scientists, even the Nobel laureate Roald Hoffmann!
https://winterschool.cc/
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A new PLUMED version was just released!
PLUMED is an open-source, community-developed library that provides a wide range of different methods, which include:
* enhanced-sampling algorithms
* free-energy methods
* tools to analyze the vast amounts of data produced by molecular dynamics (MD) simulations.

https://www.plumed.org/download
Supramolecular Chemistry 2nd Ed.pdf
23.2 MB
Supramolecular Chemistry, 2nd Edition Jonathan W. Steed, Jerry L. Atwood
Forwarded from Raymond Tao
Hello @HenriqueCSJ, we recently released our LModeA-nano code on GitHub (https://github.com/smutao/LModeA-nano). This program can calculate the chemical bond strength in solids, surfaces and molecules via our local vibrational mode theory. The paper introducing this code is published recently (https://pubs.acs.org/doi/10.1021/acs.jctc.1c01269). Detailed documentation can be found at https://lmodea-nano.readthedocs.io/.

Is it possible to put this information to your channel? Thanks a lot!
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Forwarded from Raymond Tao
acs.jctc.1c01269.pdf
2.7 MB
JCTC paper introducing LModeA-nano
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