[gmx-users] Removing Water from Final Simulation
Parker de Waal
Parker.deWaal09 at kzoo.edu
Mon Jun 3 03:53:09 CEST 2013
Thanks Warren for your help, those were exactly the functions I was looking
However I'm still experiencing a bit of trouble because my simulated
protein contained a heme cofactor and it seems to only let me extract one
Have you had any experience with this?
On Sun, Jun 2, 2013 at 9:47 PM, Dallas Warren <Dallas.Warren at monash.edu>wrote:
> trjconv for trajectories
> editconf for coordinate files
> Along with an appropriately generated index file (using make_ndx) which
> contains the molecules you want in the output within a single group.
> Catch ya,
> Dr. Dallas Warren
> Drug Discovery Biology
> Monash Institute of Pharmaceutical Sciences, Monash University
> 381 Royal Parade, Parkville VIC 3052
> dallas.warren at monash.edu
> +61 3 9903 9304
> When the only tool you own is a hammer, every problem begins to resemble a
> > -----Original Message-----
> > From: gmx-users-bounces at gromacs.org [mailto:gmx-users-
> > bounces at gromacs.org] On Behalf Of Parker de Waal
> > Sent: Monday, 3 June 2013 11:10 AM
> > To: gmx-users at gromacs.org
> > Subject: [gmx-users] Removing Water from Final Simulation
> > Hi GMX users!
> > I just completed my first 30 ns simulation and would to remove all
> > water
> > molecules from the resulting .gro and trajectory files for the sake of
> > my
> > HDD.
> > Does anyone know how to do this?
> > Cheers,
> > Parker
> > --
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