[gmx-users] to find out number of solvent molecules within certain radius of the protein

[Justin A. Lemkul]

shivangi nangia wrote:
> Dear gmx-users,
> 
> I wish to calculate the number of solvent molecules within certain 
> radius of the protein all through the trajectory.
> 
> Is there any utility available with gromacs to do so?
> 

Dynamic selections can be made with g_select.

-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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