[gmx-users] Re: Simulation problem with extended membrane system!
zgxjlx at gmail.com
Thu Sep 7 18:11:05 CEST 2006
So you mean to do a constrained MDS to let the lipids "fill the gaps"
between the box edges and lipids, after that do a unconstrained MDS,
then we'll get a fine structure, am I right?
Thank you very much, I'll try that
On 9/7/06, chris.neale at utoronto.ca <chris.neale at utoronto.ca> wrote:
> If you can't write a script, then do the minimization and equilibration with
> water frozen in the z dimension (freeze_groups = water; freeze_dim = n n y)
> use constraints in the z dimension (posre.itp force constant 1000 along z
> and 0
> along x and y). This will stop it from going into the membrane. Before you
> start, sort the initial PDB according to z (you could do this in excel),
> any waters that you don't want, resort according to original order, and run
> pdb2gmx. Note that pope.pdb does have a small cluster of waters in the
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