[gmx-users] Turn-off water optimisation

Berk Hess gmx3 at hotmail.com
Fri Mar 5 12:09:02 CET 2010


You don't want to mess with the topology, you will be simulating a quit different
system when you turn off constraints. Also Gromacs does not optimize based
on names, since the name might not say anything about the molecule.
I don't know what effect of what optimizations you want to test,
but setting the environment variable GMX_NO_SOLV_OPT will turn off
the special inner-loops for water.


> Date: Fri, 5 Mar 2010 11:31:50 +0100
> From: schlesi at uni-mainz.de
> To: gmx-users at gromacs.org
> Subject: [gmx-users] Turn-off water optimisation
> 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 -> 
> wat.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.
> Greetings
> Thomas
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