[gmx-users] How to heat a system and equilibrate it?

Mark Abraham Mark.Abraham at anu.edu.au
Mon Apr 14 09:44:19 CEST 2008

shuai lu wrote:
> Dear Mark,
> Thanks a lot for your advices! Acctually I didn't read many topics about 
> the MD, but to start with Gromacs quickly, could you kindly sent me some 
> parameter files (*.mdp) that you usually use?

No. They are not likely to suit whatever problem you're wanting to 
solve. There are some in the tutorials I was suggesting. Using something 
you don't understand is a great way to generate expensive random 
numbers. Unfortunately, there's no substitute for a lot of reading, 
thinking and careful methodical action if you want to gain any sort of 
ability with MD (or computational science in general).


More information about the gromacs.org_gmx-users mailing list