[gmx-users] query about protein-ligand complex
Mark.Abraham at anu.edu.au
Mon Jul 3 07:44:55 CEST 2006
> I could not mail you as our net was down,
> you asked me "Is your system
> properly minimized? "
> My question is how can I understand whether my system is properly minimised?
Look at the structure before you minimize it, and look at the structure
after you minimize it. See what has changed and use some chemical
judgement. If you're uncertain of yourself, experiment with some smaller
systems before using a system as large as yours.
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