[gmx-users] settle with tip4p water
shnek at tiscali.cz
Mon Jul 11 14:59:43 CEST 2005
during the learning how to use gromacs i encountered following
"problem". when i look to tip4p.itp file i can see constraints defined.
also, atoms have some order (dummy, hydrogen, hydrogen, oxygen). it is
stated in the file that this "strange order" makes gromacs perform better.
i was wondering whether settle (since it should be more optimized) could
perform better than constraints, but it requires (if i got it correctly)
the order (dummy, oxygen, hydrogen, hydrogen) or (oxygen, hydrogen,
hydrogen, dummy). then, the "strange order" is gone.
the question is, what should i use? settle (analytical constraints), or
constraints? does the order in the itp file really matter so much?
thanks for any hint. best regards,
_ at _"
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