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Dear OpenMM community:
I wanted to start running MD simulations using the uAMOEBA water model. I've been running into a problem that NVT simulations are giving me errors where the energy is NaN. A…
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**Submitting author:** @ergoregion (Neil Butcher)
**Repository:** https://gitlab.com/djsmithbham/cnearest
**Branch with paper.md** (empty if default branch): JOSS-paper
**Version:** 0.0.1
**Editor:** …
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(Moved from cclib/cclib.github.io#2)
Some of the methods were not documented on the SF wiki, and generally the [page with the examples for methods](cclib.github.io/methods.html) will need some atte…
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Hi,
I followed exactly what's told in the github page of Quax for installation, with the only exception of support for a larger angular momentum (=4), i.e., while exporting libint2, I used
```bash…
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Dear Dr. Vasiliev,
I got an error when using ActionFinder(python) to calculate actions. The potential contains two components, a halo(analytic) and a disk(from Gadget snapshots files). However, the …
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We run into performance problems / crashes when attempting to run NWX with large test data (>500 atoms). This issue is meant to track these problems as they show up and collect relevant repo-specific …
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Hello,
I am unable to build VASP 6.2.0 with VASPSol and GPU support. Everything seems to compile successfully, but at the linking stage I get this error:
mpif90 -mkl=sequential -lstdc++ -o vas…
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I tried using this code to generate the potential energy curve for the CF molecule and I got this error message: …
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**Submitting author:** @gezelter (J. Daniel Gezelter)
**Repository:** https://github.com/OpenMD/OpenMD/
**Branch with paper.md** (empty if default branch):
**Version:** v3.1
**Editor:** @srmnitc
**Re…
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_Revised paper submitted to CMAME on 15 March 2016_ — Decision: _Reject_
_Editor comments_
> I regret to inform you that the reviewers of your manuscript have advised against publication, and I…