-
I would like to calculate energy (and decomposition energy) of a protein-DNA complex using GBSA and PBSA methods, however I wonder what the recommended intdiel and indi values are. In the examples I s…
-
**Description**
I am trying to use openFF forcefields (Sage) to parameterize a molecular dynamics calculation of free energy of solvation of hydrofluorocarbons in ethanol through Gromacs. For di-,tri…
-
**Submitting author:** @arjunsavel (Arjun B. Savel)
**Repository:** https://github.com/arjunsavel/cortecs
**Branch with paper.md** (empty if default branch):
**Version:** v0.2.0-beta
**Editor:** @iva…
-
**Submitting author:** @arunavabasu-03 (Arunava Basu)
**Repository:** https://github.com/suzil/radis-app
**Branch with paper.md** (empty if default branch): main
**Version:** v1.0.0
**Editor:** @lucy…
-
**Submitting author:** @amiralih (Amirali Hossein)
**Repository:** https://github.com/amiralih/MembraneAnalysis.jl
**Branch with paper.md** (empty if default branch):
**Version:** v0.3.2
**Editor:** …
-
Here is the relax_log.txt when I running demonstration.ipynb
Although the number of steps is different, it's clear that when device=CPU, both training time and NN relaxation time are much lower tha…
-
Dear Relion developers,
This is more of a question than a bug report, I don't know if CCPEM mailing list is a better channel to ask this question, feel free to close this if I should post it there …
-
When I was using the dpdata package to convert the output of cp2k aimd, some errors occurred. Hopefully someone can help me figure out what the problem is.
> import dpdata
> data = dpdata.Labeled…
-
**Submitting author:** @blaiszik (Ben Blaiszik)
**Repository:** https://github.com/MLMI2-CSSI/foundry
**Branch with paper.md** (empty if default branch): joss
**Version:** v0.7.4
**Editor:** @Fei-Tao
…
-
Hi , I'm recently learning the OSOAA model and I want to generate Rayleigh and aerosol look-up tables, when I loop the output with the runwavelengths function, but the output OSOAA_RESULTS seems to ta…