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Hello Franz-- > > The main thing which I want to include is the minimal distance between the > helices when they lie on the surface of the micelle. Probably, lower bound > distance restraints would be helpful. I could write a list where each > long-range distance should not be closer than the diameter of the micelle > (minus a term for the immersion depth of each helix), which seems to be the > non-elegant way of doing this. It sounds plenty elegant to me. Perhaps Ez (as implemented in Shi,L et al; J Biomol NMR. 2009 Aug;44(4):195-205) would help too? Furthermore, the negatively charged > headgroups of the micelle might be important if an electrostatic term is > included in the force field. > When you start adding solvent+micelle, and don't have a decent starting structure, its quite unlikely that you'll converge in a reasonable amount of time. best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.10 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/> iEYEARECAAYFAksG9fsACgkQPK2zrJwS/lYkGgCdG/wx/CT0gyx51ynpV3CrdApH iOMAnRb18XdlOyndTOxqEpPMiaAkDJek =uuJ4 -----END PGP SIGNATURE-----
