[gmx-users] SWM4_DP water on graphite surface

[Ho, Tuan A.]

Dear Gromacs users,
I would like to simulate a thin film of SWM4_DP water on graphite surface. First, I equilibrate the water only (run very well), then I add a graphite surface on it. I freeze the graphite surface but the graphite surface acted crazily after a few time step (graphite surface deform critically, "blow"). The error is
Step 140:
The charge group starting at atom 266 moved than the distance allowed by the domain decomposition (1.000000) in direction Z
distance out of cell 1.038218
Old coordinates:    0.123    2.627    6.000
New coordinates:    0.013    0.671   11.038
Old cell boundaries in direction Z:    5.978   10.000
New cell boundaries in direction Z:    5.660   10.000

-------------------------------------------------------
Program mdrun, VERSION 4.0.7
Source code file: domdec.c, line: 3654

Fatal error:
A charge group moved too far between two domain decomposition steps
This usually means that your system is not well equilibrated


I don't understand why I freeze the graphite surface but the carbon atom moved around. If it is because of bad contact, I think the water should be blown instead of carbon atom

I ran the SPC/E water model on graphite very well.
I attached the mdp file, the topology file.

Please let me know if I did anything wrong.
Thanks in advance.
Tuan.

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20120427/dcd496bc/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: init300.mdp
Type: application/octet-stream
Size: 2200 bytes
Desc: init300.mdp
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20120427/dcd496bc/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: SWM4_DP.itp
Type: application/octet-stream
Size: 1012 bytes
Desc: SWM4_DP.itp
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20120427/dcd496bc/attachment-0001.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: non_bond.itp
Type: application/octet-stream
Size: 394 bytes
Desc: non_bond.itp
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20120427/dcd496bc/attachment-0002.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: graphite.itp
Type: application/octet-stream
Size: 206 bytes
Desc: graphite.itp
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20120427/dcd496bc/attachment-0003.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: top.top
Type: application/octet-stream
Size: 243 bytes
Desc: top.top
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20120427/dcd496bc/attachment-0004.obj>