[gmx-users] how to fill water molecules only in required place
Santan William
gmxwilliam at gmail.com
Fri May 30 08:19:57 CEST 2008
Hey gmx users,
I just began studying gmx, here is a basic question irritating me.
There is a methanol.pdb ( box size: 23.619 23.619 23.619) in tutor, I want
to put a same size water box on the right side of methanol box to simulate
the mixing process. I know there is a mix.pdb file in tutor already, but I
want to create it by myself. When I use genbox :
genbox -cp methanol.pdb -cs spc216 -o mix.pdb -box 4.7238 2.3619 2.3619
1. The problem is, in created mix.pdb file, some water molecules always
inserted in methanol box. How can I just create a pdb file of left methanol
box only contains methanol and right water box only contains water?
2. If use "genbox -cs spc216 -o water.pdb -box 2.3619 2.3619 2.3619" to
create a water box, how can I get a configuration which the first atom's
coordinates are 0 0 0?
Thanks in advance.
William
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20080530/46f39fb5/attachment.html>
More information about the gromacs.org_gmx-users
mailing list