[gmx-users] Equilibrating systems of rigid molecules

[Jussi Lehtola]

Hi,


is it possible to simulate rigid molecules with GROMACS?

It seems that the run option
	constraints = all-angles
does this, but using it requires SHAKE, which cannot be used in energy
minimization.

How can one generate suitable starting configurations of rigid
molecules? At least using a configuration minimized without any
constraints seems to crash in the first step since SHAKE cannot satisfy
the constraints in the allowed number of steps..

Also: what is the reference used for the constraints? Is it the force
field parameters, or the starting configuration..?
-- 
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Jussi Lehtola, FM, Tohtorikoulutettava
Fysiikan laitos, Helsingin Yliopisto
jussi.lehtola at helsinki.fi, p. 191 50632
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Mr. Jussi Lehtola, M. Sc., Doctoral Student
Department of Physics, University of Helsinki, Finland
jussi.lehtola at helsinki.fi
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