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Hi Dominik,
Am excited to use your package for analyzing molecular dynamics simulations - started getting `FutureWarning` with recent updates to python & pandas. Here are the warnings:
```
//…
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Hello! I am new to Julia, Oceananigans, and computational fluid dynamics, so please forgive me if I missed something obvious or made a trivial mistake.
As a first exercise with Oceananigans I am tr…
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## Expected behavior ##
MDAnalysis has been configured so that when pytest is run, it runs duecredit after completion. The references reported by duecredit should be cited cleanly without triggeri…
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I'm having some issues with packmol when working with a large number of atoms (4 million).
The first few lines look okay
```
HETATM 1 A RES A 1 -182.494-558.693-197.990 0.00 0.00 …
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Hello,
just an inquiry, not sure if this could be a feature.
Deuterium labeling is used quite often in mass spectrometry and nuclear magnetic resonance (NMR) for compound identification of small m…
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Discussion migrated from https://github.com/cdr/code-server/issues/2341#issuecomment-796868354.
Under certain situations when running the MS Python extension, the following error can arise:
> Fa…
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Dear All,
I am interested in the excited-state relaxation dynamics of _trans_-1,3,5-hexatriene as a model of the photoisomerization processes of longer polyenes. I set up a series of nonadiabatic m…
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Hi,
I am a new Gromacs user and came across your package which has the potential to be very useful to me. Unfortunately, I have had problems using MDPOW. I'm pretty sure Gromacs is installed proper…
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@jing-huang Dear Mr.Huang, since I have read your article "Molecular Dynamics Simulations Using the Drude Polarizable Force Field on GPUs with OpenMM: Implementation, Validation, and Benchmarks", I wa…
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**Submitting author:** @joaomcteixeira (João M.C. Teixeira)
**Repository:** https://github.com/joaomcteixeira/taurenmd
**Version:** v0.8.9
**Editor:** @richardjgowers
**Reviewer:** @amritagos, @luthaf…