[gmx-users] after g_morph, how to calculate energies?

David van der Spoel spoel at xray.bmc.uu.se
Sun Apr 30 22:32:03 CEST 2006

Mark Abraham wrote:
> Rongliang Wu wrote:
>>Hello, gmx-users,
>>		i have generated a series of conformations of my molecule using the command "g_morph", but how can i get the correspongding energies for each conformation? 
> Do a zero-step energy minimization.
That may not be enough, since g_morph generates unphysical conformations 
with stretched bonds etc. You'll need to do an enegy minimization.

>>		if i want to make an estimation of the energies of each conformation of polypropelene(two chain unites), how can i get those conformations which might be beyond the ability of g_morph?
> Don't know.
> Mark
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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://folding.bmc.uu.se

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