[gmx-users] Regarding Extracting Coordinates of Solvent in FCS alone

Mark Abraham Mark.Abraham at anu.edu.au
Mon Jan 23 07:51:34 CET 2012

On 23/01/2012 5:19 PM, Ravi Kumar Venkatraman wrote:
> Dear All,
>              I have situation rite now like, I have to take the Solute 
> and Solvent Coordinates from First Coordination Shell / FCS + Second 
> CS. Please give me some suggestion for doing the same.

Have a think about what geometric criterion you might need to use, and 
check out manual section 7.4, chapter 8 and Appendix D for clues to what 
tools do.


More information about the gromacs.org_gmx-users mailing list