[gmx-users] about solvate

Mark Abraham Mark.Abraham at anu.edu.au
Wed May 30 16:16:37 CEST 2007

Rui Li wrote:
> Dear gmx-users:
> I get a pdb file,and there are some water moleculers included in it. 
>  Should I remove these water moleculers before I use genbox?

Depends what those waters are doing. Waters embedded in an enzyme active 
site should probably stay... but of course with such a system you would 
have thought about the kind of thing you wanted to study before this, 
right? :-) Waters in crystal packing sites can probably go or stay.

What's the problem here?


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