[gmx-users] Energy minimizations with gmx3.2

[David]

On Sat, 2004-05-22 at 19:04, Alan Wilter Sousa da Silva wrote:
> But Marc and All, how is your ramachandran plot after such optimisation?
> 
> I mean, If we do too much EM our structures (according to procheck) get 
> worse and worse.  Compare rama from your original PDB to your optimised 
> (emtol < 1 or even <10).
What does get worse? The ramchandran plot? This seems highly unlikely,
unless there is a serious error in the force field? Which forcefield did
you use?

-- 
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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