[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:
>> 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.
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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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