Welcome to GROMACS forum

Here you ask and answer questions on GROMACS , a free and open-source software suite for high-performance molecular dynamics and output analysis.

  • User discussions. Discussion forum for installation and usage of GROMACS software. To post a new topic or to answer to a topic, an account is required.
  • Announcements. GROMACS-related announcements. Only staff can post.
  • Third party tools and files Discussion forum for third party tools and files useful for the GROMACS community
  • Site feedback for any questions about how things work on this site

Some tips to improve the chance of getting helpful response to your problem:

  1. Use an informative title for your topic and use one topic for each individual question;
  2. Provide as much detailed information as possible on the problem. For example when you post in user discussions:
  • say why you thought the output was not what you expected, (this should be higher up in my opinion)
  • cite your GROMACS version number and specify if the code has been modified,
  • describe your simulation system (e.g. system type, size, box type, force field),
  • describe your simulation preparation before the problem arose (e.g. manual modification of files),
  • copy and paste your input command lines,
  • consider including your .mdp file or the relevant portion of your .top or .log file,
  • consider uploading a relevant image or PDF,
  • inspect all your output files, stderr and stdout for information,
  • copy and paste any error message (look in both the .log file and stderr);
  1. When you’ve solved the problem, please consider posting a reply to the forum detailing what was wrong, your solution and how it worked. Not only might this help people in the future, but it might teach you more about the problem and the solution;
  2. use good etiquette, avoiding ALL CAPS, bad spelling and punctuation, txtspk, perso. abbrs, etc…
  3. Use tags. Here you find more on how to use Forum tags

Useful information, once you have created an account:

  • Set your account preference by clicking your name at the top-right side. In particular:
    to activate mailing-list mode go to preference > email
    to change the appearance of your profile go to preference > interface
  • To post via email to user discussion use bioexcel1+gromacs-user-forum@discoursemail.com.
    Note, to post via email, it is important that you subscribe with the mail address exactly as it appears in the headers of the mails you send, otherwise your posts will be rejected! ( E.g. joe@chem.uni.edu is different from joe@uni.edu; and joe.doe@gmail.com is different from joedoe@gmail.com. )

Note the complete list of the accounts is available only to the forum administrators.