[gmx-users] CG and constraints

[David]

On Sat, 2004-06-19 at 17:12, Milan Melichercik wrote:
> I want to make emergy minimalisation by conjugate gradient, but grompp
> complains, it cannot be used any constraints. But I don't use them - as you
> can see in my .mdp file
> 
constraints may be hardcoded in your topology. do you have dummies in
there?
> cpp = /lib/cpp
> define = -DFLEXIBLE
> constraints = none
> integrator = cg
> dt = 0.002 ; ps
> nsteps = 10000
> nstlist = 10
> ns_type  = grid
> nstcgsteep = 100
> ;
> ; Energy minimizing stuff
> ;
> emtol  = 1.0
> emstep = 0.1
> epsilon_r = 1
> 
> so what is wrong? thanks
> 
> Milan
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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