[gmx-users] More than one settle type.

Sikandar Mashayak symashayak at gmail.com
Fri Feb 11 04:50:47 CET 2011


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?

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