Re: [gmx-users] trjconv for pbc

Hi Blake, Centering on the solute should help. Cheers, Tsjerk On Sat, Nov 2, 2013 at 3:55 PM, rankinb wrote: > Hi all, > > I am trying to use trjconv to remove PBC. More specifically, I would like > to extract the coordinates of all the water molecules within a certain > distance of a singl

[gmx-users] trjconv for pbc

Hi all, I am trying to use trjconv to remove PBC. More specifically, I would like to extract the coordinates of all the water molecules within a certain distance of a single solute molecule. However, I have been unsuccessful in doing so, even after following the guidelines on the GROMACS website