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Hi,
I’ve been following this project for a while, and I’m impressed.
I don’t have much in term of coding knowledge (nothing) to contribute to it.
Also have no experience with Cent-OS, as I usually…
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- Rollup Version: v0.66.4
- Operating System (or Browser): macOS
- Node Version: v11.3.0
### How Do We Reproduce?
Rollup doesn't quote keys in export objects and that is causing some reser…
sormy updated
3 years ago
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Hello, I have been trying to generate state averaged CASSCF energies for Co(II) ion but it seems like my energies are getting messed up. I am using DFT-b3lyp orbitals for Co(3-) calculation as my init…
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**Submitting author:** @ljakoster (Lambert Jan Anton Koster)
**Repository:** https://github.com/kostergroup/SIMsalabim
**Version:** v4.29-JOSS
**Editor:** @rkurchin
**Reviewer:** @UTH-Tuan, @shahmorad…
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A number of those involved in the Node.js participation in the existing Bug Bounty program received this yesterday:
```text
Hi, Node.js team!
I'm Kayla, Senior Security Technologist at HackerOn…
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I am pretty surprised to see this behavior with some astropy quantities in 3.1.2 while working with some gamma-ray data.
. Originally mentioned here: https://github.com/Becksteinlab/MDPOW/issues/126
To fully reproduce:
`conda create…
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Hi, I found that the `equilibrate = False` in `somd.cfg` generated by default free energy protocol, and there is no parameter in `Protocol.FreeEnergy` to alter it.
I'm new to `somd` and I was usi…
kexul updated
3 years ago
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Hi all,
With the attached files, running "sire_python /path/to/somd-freenrg.py -C Config.cfg" behaves rather oddly. In the output I get
```
=====================================================…
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J Phys Chem B. 2015 Apr 23;119(16):5113-23. doi: 10.1021/jp508971m. Epub 2015 Apr 13.
Water dispersion interactions strongly influence simulated structural properties of disordered protein states. ht…