[gmx-users] How to select the molecules within a defined radius

[Justin A. Lemkul]

Saikat Banerjee wrote:
> Hi all,
> 
> I am doing some simulations in binary solvent water and DMSO using 
> ffG43a6 forcefield. I need to calculate the composition fluctuation of 
> the solvent. I have done that with hand-written codes using the 
> trajectory files generated by GROMACS. I selected a sphere at a fixed 
> center and noted the number of water and DMSO molecules within that 
> cut-off. I would like to know if there are any methods to do the same 
> within GROMACS.

Have a look at:

g_dist -dist

-Justin

> 
> Thanking you,
> 
> Saikat
> 
> -- 
> -------------------------------------------------------------------
> Saikat Banerjee
> Integrated Ph.D student
> Prof B. Bagchi's group
> Room no. 210
> Solid State and Structural Chemistry Unit (SSCU)
> Indian Institute of Science
> Bangalore-560012
> -------------------------------------------------------------------
> 

-- 
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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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