[gmx-users] Turn-off water optimisation

Thomas Schlesier schlesi at uni-mainz.de
Fri Mar 5 11:31:50 CET 2010

Dear all,
I simulated water (spc) with the ffG53a5 force field. For testing 
propose i want to turn of the water optimisation. How do i do this?
So far i have tried:
* contraints = none
* define = -DFLEXIBLE
* took the spc.itp file and deleted all the stuff for settle and the 
other force fields, changed resname from SOL to WAT (also spc.itp -> 

But all the time i the log file there is this line:
Enabling SPC water optimization for 1184 molecules.

Espically with the last option (change of the spc.itp) i don't how 
GROMACS recorgnises that i simulate SPC water, because i has a different 
name and so.

Thanks for your help in advance.

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