-
### Email (Optional)
mm21d013@smail.iitm.ac.in
### Version
v0.7.1
### Which OS(es) are you using?
- [ ] MacOS
- [ ] Windows
- [X] Linux
### What happened?
/home/pradeep/.local/bin/lmp: symbol …
-
**Submitting author:** @https://github.com/JosePereiraUA (José Pereira)
**Repository:** https://github.com/sergio-santos-group/ProtoSyn.jl
**Branch with paper.md** (empty if default branch):
**Versio…
-
**Submitting author:** @csbrasnett (Christopher Brasnett)
**Repository:** https://github.com/Martini-Force-Field-Initiative/MartiniGlass
**Branch with paper.md** (empty if default branch): JOSS
**Vers…
-
### Motivation
The current version of the workflow uses CP2K to calculate the vibrational modes and FTIR and Raman spectra of a material. Unfortunately, it does not allow this calculation to be res…
-
In various cases, users would like to take advantage of various CPU-specific features or instructions for improved performance, e.g., AVX\* or AES/crytography.
xref issues:
- conda-forge [archspec…
-
Hello,
I am asking if it is expected to get different results from YANK absolute-binding energy modules from running the same complex/options/YANK version at two different clusters. I totally underst…
-
**Summary**
**Detailed Description**
**Further Information, Files, and Links**
-
Download from: https://github.com/cp2k/cp2k/releases/
Request is initially for Young and for CPU and GPU versions.
The latest CP2K needs a more recent version of OpenMPI than we currently have -…
-
Hi
I am new user to pyPRISM and integral equation theory. thus my question may look simple, sorry about that in advance.
I have the following questions.
1-I would like to assign an atom to each sit…
-
**Is your feature request related to a problem? Please describe.**
In order to execute npt-simulations, the stress of the system is needed, I wonder if it is possible to implement the option to calcu…