[gmx-users] learning gromacs

[Miro Astore]

Hi,

I'm new to gromacs myself. Your best bet if you're new to Molecular
dynamics is to do some tutorials and read best practices to try and
understand what the computer is actually doing and why.

http://www.mdtutorials.com/gmx/
I would recommend starting with the lysozyme in water tutorial as it is the
simplest and then working through the ones that are relevant to your work.

https://www.livecomsjournal.org/article/5957-best-practices-for-foundations-in-molecular-simulations-article-v1-0
- best practice guide to help you better understand how not to waste
computer time running meaningless simulations. Just because a simulation
runs does not mean it is correct or useful.

other handy resources.
the documentation for the software.
http://manual.gromacs.org/

also googling any error messages you find will usually bring up a research
gate post or a message from this mailing list where someone has had the
same problem.

Hope this helps you getting started. Good luck.

Best, Miro

On Mon, Jan 27, 2020 at 6:24 PM Somdatta Chaudhari <somu.chaudhari at gmail.com>
wrote:

> Want to learn gromacs...plz help me out in this regards
>
> --
> Somdatta Y. Chaudhari
> M.Pharm(Pharma.Chem)
> Lecturer
> Dept- Pharma.Chem
> Modern College of Pharmacy,
> Nigdi, Pune. (India)
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