[gmx-users] difference between pbc = full and pbc =xy

Berk Hess gmx3 at hotmail.com
Fri Apr 4 03:50:40 CEST 2008


All options are described in share/html/online/mdp_opt.html
pbc=xy is what you would (probably) guess pbc in x and y only.
pbc=full is replaced by periodic_molecules, such that it can also
be used with pbc=xy.


> From: zhoubo81 at gmail.com
> To: gmx-users at gromacs.org
> Date: Thu, 3 Apr 2008 11:55:22 +0800
> Subject: [gmx-users] difference between pbc = full and pbc =xy
> Dear all,
> I want to simulate an infinite inorganic surface in gmx 3.3.3 recently. As I
> know, pbc = full is required for the bonded interaction on the edges. When I
> check the newly CVS version, a new set named "pbc = xy" is implemented. I
> wonder if there is something different between the two sets. Thanks in
> advance. 
> _______________________________________________
> 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

Express yourself instantly with MSN Messenger! Download today it's FREE!
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20080404/99266df8/attachment.html>

More information about the gromacs.org_gmx-users mailing list