Skip to content

Latest commit

 

History

History
121 lines (111 loc) · 6.9 KB

contribute.md

File metadata and controls

121 lines (111 loc) · 6.9 KB
Raw

How to contribute to PLUMED-NEST

Contributing to PLUMED-NEST is free and easy. To do so you must:

  • Collect the files you used in your calculations. Please test the validity of the PLUMED input files you are submitting before you upload. The tests that are run by PLUMED-NEST use the command plumed driver --natoms 100000 --parse-only --kt 2.49 --plumed plumed.dat
  • Create and upload a zip file containing all your inputs to your favorite repository. Popular solutions are Zenodo and GitHub. Additional info about where to host your zip file can be found here.
  • Fill in the sections of the form below. All fields are required, unless otherwise specified.

The fields you must fill are:

  • plumID: please select "new" for a new submission, or your plumID in case of resubmission/update of an existing project
  • Project name: the name of your project
  • URL: the location of the zipped archive containing all the files needed to reproduce your PLUMED-enhanced simulation or analysis. See here.
  • PLUMED input files (optional): list of non-standard PLUMED input file names, i.e. file names that are different to plumed*.dat
  • Category: the category that best defines the project
  • Keywords: keywords describing the project
  • Instructions: list of software used and instructions to execute the simulation(s)/analysis
  • PLUMED version: the version of the code used in this project (use -mod to indicate that you use a modified version not officially distributed, e.g. 2.5-mod)
  • Contributor: project contributor
  • Publication: the DOI identifying the paper related to this project. If the work is still unpublished and not available on a preprint server, please type "unpublished"
  • Contact: the name of a contact person to communicate with the coordinators of the PLUMED consortium
  • Contact email: the email of the contact person
  • Comments (optional): comments related to the submission, e.g. list of changes in case of resubmission

Please note that:

  • All contributions are curated and manually uploaded by the coordinators of the PLUMED consortium. Therefore, a delay between submission and online publication should be expected.
  • The name and email of the contact person will not appear on the PLUMED-NEST website.
  • If necessary, you will be able to edit the information on GitHub later or send us a revised version of the form. In the latter case, please specify a list of changes in the "Comments" field.
  • PLUMED-NEST will not host your archive, so make sure the indicated URL remains accessible. More info about where to host your contribution can be found here.
  • PLUMED-NEST will not test your execution scripts, but only the compatibility of the PLUMED input files provided.

Questions related to the submission to PLUMED-NEST can be directed to:

plumed.nest@gmail.com

Fields marked with "*" are optional

plumID new (plumID to be assigned){% for item in site.data.eggs %}{{ item.id }}:{{ item.shortname }}{% endfor %} required
Project name
URL
PLUMED input files*
Category biochemistrymaterialsmethodsother
Keywords
Instructions <textarea id="instructions" name="message" type="text" placeholder="Please explain how to use the deposited input files and provide a list of other software used (i.e. GROMACS) along with the specific version (i.e. 2018.6)" required></textarea>
PLUMED version
Contributor
Publication
Contact
Contact email
Comments*

Submit
<style> form.wj-contact input[type="text"], form.wj-contact textarea[type="text"], form.wj-contact input[type="email"]{ width: 100%; height: 100%; vertical-align: middle; padding: 0.25em; font-family: monospace, sans-serif; font-weight: lighter; border-style: solid; border-color: #444; outline-color: #2e83e6; border-width: 1px; border-radius: 3px; transition: box-shadow .2s ease; margin-top: auto; margin-bottom: auto; margin-left: auto; margin-right: auto box-sizing: border-box; } </style>