openbabel / openbabel/openbabel

Error in assignment of empirical parameters in MMFF Angle

Open
#873 2 comments 0 reactions 1 assignee View on GitHub

@openbabel-bot is already working on this.

Since Feb 22, 2017.

api auto-migrated bug
Dominant language
C++
Stars
1.4k
Forks
488
Avg merge
6d 1h
Merged PRs (30d)
1

Description

On line 2830 of the file src/forcefields/forcefieldmmff94.cpp, there is a typographical error. Instead of Cb=GetZParam(b), it should be Cb=GetCParam(b);

2829: Za = GetZParam(a);
2830: Cb = GetZParam(b);
2831: Zc = GetZParam(c);

Regards,
Tushar Jain.

Reported by: tsjain

Contributor guide

No contributing guide indexed for this repository

First steps

  1. Read the whole issue, then the project's contributing guide.
  2. Comment on the issue to say you are picking it up — it saves two people doing the same work.
  3. Fork the repository and make your change on a branch.
  4. Open a pull request that references the issue number.

Assessment

This issue has not been assessed yet.

Get new issues in your inbox

A short digest of beginner-friendly GitHub issues.