[gmx-users] water in lipid bilayer

[himanshu khandelia]

If the water is already in the gap, delete it, or move it out of the bilayer.

What I meant was: If you start the equilibration all over again, try
increasing the force constants of the restraints on water along the
bilayer normal.



On 19 Nov 2007 11:52:49 +0000, N-J.M. Macaluso <njmm2 at cam.ac.uk> wrote:
> Do you mean constrain the force constants just in the z-direction? Keep in
> mind that the water is already in the gap, so it's now a matter of getting
> it out. Would constraining water in any direction accomplish this?
>
> Thanks,
>
> Max
>
>
> On Nov 19 2007, himanshu khandelia wrote:
>
> >>  I already constrained the waters in the z-direction
> >> at the start of the simulation, so that didn't work in this case.
> >
> >This happened to me as well. Try increasing the force constants on
> >water by an order of magnitude.
>
> >_______________________________________________
> >gmx-users mailing list    gmx-users at gromacs.org
> >http://www.gromacs.org/mailman/listinfo/gmx-users
> >Please search the archive at http://www.gromacs.org/search before posting!
> >Please don't post (un)subscribe requests to the list. Use the
> >www interface or send it to gmx-users-request at gromacs.org.
> >Can't post? Read http://www.gromacs.org/mailing_lists/users.php
> >
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
>