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