Hello human, I'm @whedon, a robot that can help you with some common editorial tasks.

⚠️ JOSS reduced service mode ⚠️

Due to the challenges of the COVID-19 pandemic, JOSS is currently operating in a "reduced service mode". You can read more about what that means in our blog post.

For a list of things I can do to help you, just type:

@whedon commands

For example, to regenerate the paper pdf after making changes in the paper's md or bib files, type:

@whedon generate pdf

Software report (experimental):

github.com/AlDanial/cloc v 1.84  T=0.34 s (800.4 files/s, 104413.8 lines/s)
-------------------------------------------------------------------------------
Language                     files          blank        comment           code
-------------------------------------------------------------------------------
HTML                           103            639            903          12948
TeX                             30           1245             81           4588
C                                7            506           1137           2488
Python                          31            599            539           1949
CSS                              3            335             80           1621
JavaScript                      45            101            143           1350
Fortran 90                       6            296            123            966
C/C++ Header                    11             96            117            657
CMake                           19            155             93            454
YAML                             4             30             28            243
Markdown                         4            108              0            233
C++                              4             59             33            202
Bourne Shell                     2             14             19             23
make                             1              5              0             18
-------------------------------------------------------------------------------
SUM:                           270           4188           3296          27740
-------------------------------------------------------------------------------


Statistical information for the repository '2429' was gathered on 2020/07/02.
The following historical commit information, by author, was found:

Author                     Commits    Insertions      Deletions    % of changes
Jessica A. Nash                  1             1              1            0.00
Jessica Nash                    27           890            432            1.93
Taylor Barnes                   26         28554          18948           69.24
taylor-a-barnes                  2             9              6            0.02
valeriewelborn                   1          9881           9881           28.81

Below are the number of rows from each author that have survived and are still
intact in the current revision:

Author                     Rows      Stability          Age       % in comments
Jessica Nash                502           56.4          3.4               14.74
Taylor Barnes              9565           33.5          4.9               22.30

Reference check summary:

OK DOIs

- 10.1146/annurev-biophys-070317-033349 is OK
- 10.1021/ct4003702 is OK
- 10.1021/acs.jctc.8b00529 is OK
- 10.1021/acs.jctc.7b01169 is OK
- 10.1021/jacs.6b12265 is OK
- 10.1021/acscatal.7b03151 is OK
- 10.1038/s41929-018-0109-2 is OK
- 10.5281/zenodo.3659285 is OK

MISSING DOIs

- None

INVALID DOIs

- None

👉 Check article proof 📄 👈

👋 @jgostick, @richardjgowers, @dhhagan - Would one of you be willing to edit this submission?

Sorry, I have 2 on the go and still haven't figured it all out yet.

👋 @richardjgowers, @dhhagan - Would one of you be willing to edit this submission?

@whedon assign @richardjgowers as editor

OK, the editor is @richardjgowers

@valeriewelborn how modified is the patched version of TINKER (https://github.com/WelbornGroup/Tinker_ELECTRIC) from the original? Also, I'm not sure but is the rehosting of modified source code allowed according to the license? (in particular points 5&6 of https://dasher.wustl.edu/tinker/downloads/license.pdf)

@whedon query scope

Submission flagged for editorial review.