[gmx-users] peptide-membrane simulations
lopezmai at gmail.com
Wed Mar 14 21:37:18 CET 2007
you 're right. But are there any form to eliminated this water that it
isn't by hand or solvate only in the z axes ? There are a lot of
water molecules between the monolayer in my system.
On 3/14/07, Tsjerk Wassenaar <tsjerkw at gmail.com> wrote:
> After removing water molecules, you forgot to change the number of
> atoms listed in the second line of the file. Editconf expected more
> atoms to come, but ran into the box (the line you see in the error).
> Try to get a bit familiar with the file formats of Gromacs. That can
> often help to solve problems.
> On 3/14/07, maite lopez <lopezmai at gmail.com> wrote:
> > Hi:
> > I am working on peptide-membrane simulation under lipid (DPPC, from
> > Peter Tieleman group site). I've solvated the system using the x and y
> > vectors of the initial box (membrane box), but i increased the vector
> > in the z axes . I've
> > eliminated the water molecules that are interacting with the apolar coils of the
> > lipids, but when i try to reorder the atoms with the editconfig command it gives
> > this error :
> > Fatal error:
> > Invalid line in peptide_dppc64_water.gro for atom 20704:
> > 4.72500 4.23200 12.00000
> > this is a water atom. I eliminated this water molecule and the same
> > error comes. The line format is ok.
> > If i eliminated in the initial .gro only a water molecule that it is
> > interacting with
> > lipids the same happen.
> > i visualizated the system and these atoms aren't in contact.
> > I've done the last steps because when i run a MD of the unmodified system,
> > the water molecules that are interacting with the apolar coils of the
> > lipids form clusters between the monolayers.
> > How can i eliminate this molecules or solvate the system only in the z axes?
> > I want to add more water molecules and to equilibrated other membranes
> > of this site, but i'll always obtain water molecules between the
> > monolayers.
> > Any help will be highly appreciated.
> > Maite
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> Tsjerk A. Wassenaar, Ph.D.
> Junior UD (post-doc)
> Biomolecular NMR, Bijvoet Center
> Utrecht University
> Padualaan 8
> 3584 CH Utrecht
> The Netherlands
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