ISISNeutronMuon / ISISNeutronMuon/MDMC

Verify / reproduce Argon results from MDMC Fortran version

Open
#621 9 comments 0 reactions 0 assignees View on GitHub
P4 testing
Dominant language
Python
Stars
4
Forks
0
Avg merge
2d 4h
Merged PRs (30d)
5

Description

Results from using the deprecated MDMC (Fortran) code on Argon data was reported in

[RAL-TR-2017-014 (14).pdf](https://github.com/MDMCproject/MDMCv0.2_pilot/files/6592294/RAL-TR-2017-014.14.pdf)

I think we are now ready to verify the results in the above technical report. In particular, in this issue, refine the LJ epsilon and sigma FF parameters against the van Well data. Where as starting values pick e=1.5K/mol and s=4.0Å and then let both these FF parameters be refined, and observe how these refine towards the published values: e=1.0243K/mol and s=3.36Å (van Well et al., 1985).

This issue here is to report on results from doing the above, and discuss and understand any differences observed.

Contributor guide

No contributing guide indexed for this repository

Assessment

This issue has not been assessed yet.

Get new issues in your inbox

A short digest of beginner-friendly GitHub issues.