[gmx-users] artificial stabilization of helical content

[Anton Feenstra]

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.


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
|(   |   )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands   |
| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610           |
|             | Feenstra at few.vu.nl - www.few.vu.nl/~feenstra/         |
|             | "If You See Me Getting High, Knock Me Down" (RHCP)    |
|_____________|_______________________________________________________|