[gmx-users] about editconf

[Lieven Buts]

parinald at unsl.edu.ar wrote:
>               I run editconf to define the right boxsize for my sistem:
>   editconf -f ${MOL}.gro -o ${MOL} -d 0.5
>  what`s the meaning of "0.5"?, and how I can change the boxsize or water
> number?. Thank you.

According to "man editconf" the value of the "-d" option specifies
the distance between the solute (protein or whatever) and the edge
of the box. From this the amount of space for solvent molecules
follows, although it is of course difficult to exactly determine
the number of molecules that will be added.

-- 
Lieven Buts
Vrije Universiteit Brussel