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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 the 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. 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 If the work is still unpublished and not available on a preprint server, please type "unpublished"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
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