[gmx-users] artificial stabilization of helical content
feenstra at few.vu.nl
Mon Nov 29 17:39:35 CET 2004
Germana Paterlini wrote:
> The AMBER force field (PARM96) is known for overestimating the helical conformation.
> Corrections have been made by modifying the phi/psi dihedral potentials.
> What is the behavior of GROMOS96 with respect to the helical conformation?
> When comparing simulations with experimental data (i.e CD), what % error one should expect (10%, 30%)?
> I am assuming that artifacts from PME periodicity have been eliminated.
Look for 'Van Gunsteren Peptide Folding' in literature and judge for yourself.
| | |
| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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| | "If You See Me Getting High, Knock Me Down" (RHCP) |
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