Next steps

Overview

Teaching: 10 min
Exercises: 0 min

Questions

• Where can I get further information about GROMACS?

• Where can I find out more about ARCHER2?

Objectives

• Be aware of the available GROMACS documentation.

• Be aware of what other training is available through the ARCHER2 program.

GROMACS resources

The [GROMACS manual]https://manual.gromacs.org/) contains a lot of information about the various functionalities of GROMACS.

In this manual, there is a handy How-to section. You can find a number of tutorials in there for understaning and running various simulations.

The GROMACS best practice guide provides a lot of useful tips and tricks for how to set up and run a simple system. It also contains a lot of useful information about GROMACS performance for systems of varying sizes on different HPC systems – this can be a useful first port of call when trying to determine the amount of compute time that your simulations will take.

The GROMACS tutorials by Justin Lemkul are an excellent place to learn about a number of GROMACS simulation techniques. These do a great job of walking users through from their very first simulation through to much more advanced work. The associated Living Journal article is a great companion to go with these tutorials.

Finally, there is the GROMACS Forum. You can post questions to this list to have them answered by other members of the GROMACS community and by the GROMACS developers. A lot of repeat questions get asked there, so before you post your question, have a look through the records to check that someone has not already asked it.

ARCHER2 resources

If you attended the live course, you will retain access to your ta059 account (with a small amount of budget) for a couple of months following the course. This is to allow you to make sure that you understood all of the course materials and have an opportunity to run any of the exercise simulations that you did not have time to complete in the training lesson. This is also to let you test out your own simulations on ARCHER2.

If you have any questions about using ARCHER2, the first port of call is the ARCHER2 manual. This manual covers a number of aspects of using ARCHER2, from the more simple ““ow to I get a program to run” to the more complex “How can I debug my software efficiently on a supercomputer”.

If you cannot find the answer to your question, please contact the ARCHER2 support team by email at support@archer2.ac.uk.

ARCHER2 Training

There is lots of training matieral available through the ARCHER2 service covering many different topics and to suit many different levels of experience.

Details of courses, the upcoming schedule and information on how to register can be found in the ARCHER2 training pages.

You can also find course material (and sometimes recordings) for previous ARCHER2 courses in the ARCHER2 course repository

Key Points

• The GROMACS manual provides a number of useful resources for learning about GROMACS.

• You will retain access to ARCHER2 for a while – please make use of it to test GROMACS more.

• You can get access to ARCHER2 resources via a number of different routes.