AMBER Archive (2002)

Subject: RDC restraints

From: Richard Stefl (stefl_at_mol.biol.ethz.ch)
Date: Mon Jul 08 2002 - 10:01:39 CDT

Dear AMBER developers:

Are you planning to incorporate a square-well penalty function for residual
dipolar couplings? Current penalty function for RDC (Dcalc-Dobs)^2 does not
give a space for inclusion of experimental errors. It is hard to play with
Dwt*(Dcalc-Dobs)^2 to tune the penalty function for different couplings
having different errors. Also, I have no idea how to set up qualitative 1H-1H
RDCs with this penalty function.

thanks for response in advance,
Richard
____________________________________________
Richard Stefl
Institute for Molecular Biology and Biophysics
ETH-Hoenggerberg, HPK D13.1
CH-8093 Zuerich, Switzerland
Tel: +41 1 63 32467
Fax: +41 1 63 31294
stefl_at_mol.biol.ethz.ch