[gmx-users] water molecules (interfacial)

[Justin A. Lemkul]

atila petrosian wrote:
> Dear Mark and gromacs users
> 
> thanks for your time and attention.
> 
> how to make selection.dat file? what should be in that?
> 
> please clarify this new tool more. how can I obtain what I need (number 
> of water molecules (interfacial) to be within
> 
> 2.4 A distance from both the protein and the ligand during simulation. 
> also, exact numeration of each water being
> 
> in interface between protein and ligand)?
> 

I don't know about g_select, but you can do this with g_dist -dist, as well.

-Justin


-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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