On 11/02/2011 2:50 PM, Sikandar Mashayak wrote:
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?
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
http://lists.gromacs.org/pipermail/gmx-users/2011-January/057966.html.
Searching for answers first before emailing is often educational :-).
Mark
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