[gmx-users] More than one settle type.

[Sikandar Mashayak]

Hi

I am performing SPC/E water simulation where I want to fix location of one
water molecule and let others move. To do that I have defined two groups
with name SOL0 and SOL, where SOL0 has just one water molecule and SOL grp
contains all others. In .mdp file I define freezegrps as SOL0 . When I do
the simulation by mdrun I get error that "More than one settle type.". I
understand this means, I can not have two molecules with [settle]
constraints, I will have define [constraint] for one SPC/E molecule
explicitly. Can anyone please suggest me how to do it?

thanks
sikandar
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20110210/b9ee55bf/attachment.html>