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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Hi, today is the last chance to register for the Virtual Winter School on Computational Chemistry. There will be Gaussian and ADF workshops and, also, lectures from some of the most prominent computational scientists in the world. The event is completely free.
https://winterschool.cc/
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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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