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I was recently trying to analyze a series of MD simulation trajectories using the MSMBuilder and I encountered the following problems:
1) how can I obtain the representative structures of the micr…
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Dear CP2K Developers,
I am currently exploring various computational chemistry software options for my research projects and am particularly interested in understanding the specific capabilities an…
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While generating a dataset for AIMD using VASP and subsequent calculation with Abacus, I encountered the following issues:
Upon setting the lattice constant to 1 in VASP, I received the warning messa…
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From https://github.com/mars-sim/mars-sim/issues/141, we briefly touched on the subject of science in a settlement.
How do we improve the modeling of scientific development on Mars ?
In mars-sim…
mokun updated
4 years ago
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This issue will collect all feedback submitted via the feedback form at the end of each tutorial
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Results have been [aggregated](https://nbviewer.jupyter.org/github/bebatut/galaxy-training-m…
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**Is your feature request related to a problem? Please describe.**
Currently moltemplate users have to run ltemplify.py on the files created by VIPSTER, by typing this into the terminal/shell:
```
…
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Hi,
I want to determine how much I can increase the slice_thickness parameter for a specific multislice simulation and I ran into an issue with the abtem.stack() function while testing multislice con…
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### Describe the bug
While generating a dataset for AIMD using VASP and subsequent calculation with Abacus, I encountered the following issues:
Upon setting the lattice constant to 1 in VASP, I rece…
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**Submitting author:** @shasax (Shashank Saxena)
**Repository:** https://gitlab.com/qc-devs/aqcnes
**Branch with paper.md** (empty if default branch): joss_submission
**Version:** 1.0.1
**Editor:** @p…
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### Details
给Ti的001面做分子动力学计算,计算总步长为500步,但是两天只跑了260步,并且在260步后任务意外中断。
[MD.zip](https://github.com/abacusmodeling/abacus-develop/files/13512543/MD.zip)
### Have you read FAQ on the online manual htt…