[gmx-users] constrained minimization

David van der Spoel spoel at xray.bmc.uu.se
Mon Jan 9 09:27:56 CET 2006

rob yang wrote:
> Dear list,
> Is there a way to perform minimizations with 1 or more torsion angles 
> frozen? Can ffscan do it? If so, where would I find an example file on 
> the "param.dat" file that's needed for ffscan? Thank you very much in 
> advance.
Maybe you can do it by adding constraints, but only using mdrun.
ffscan is for force field optimization.

> Rob
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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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