[gmx-users] More than one settle type.
Mark.Abraham at anu.edu.au
Fri Feb 11 06:55:11 CET 2011
On 11/02/2011 2:50 PM, Sikandar Mashayak wrote:
> 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?
I think you haven't quite understood the error, but I haven't got enough
information to be sure. The error says that your topology cannot specify
two molecule *types* with [ settle ] blocks. Where you say "groups"
above, I think you mean "molecule blocks". The former are specified in
an index file (and generated by default if no index file is used), and
the latter in the [ molecules ] section of your topology. The two are
unrelated. See this thread from just a fortnight ago
Searching for answers first before emailing is often educational :-).
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