Nicolas,

With respect to non bonded terms, by default, Modeller relies on distant restraints and a lower bound repulsive potential (soft sphere) i.e does not see charges. Consequently it will try to retin as much of the template residue conformation as possible.

You can try alternative solutions to see alterantive conformations. E.g. if you concerned about charges, switch on electrostatic potential by including in your top file:

SET DYNAMIC_COULOMB = on

another trick would be to remove the template residue. In that case modeller will build the new residue without "homology derived" restraints.

Andras

Dr Nicolas Le Novere wrote: > > Dear users, > > In a model I got with MODELLER, there is a potential hydrogen bond > between oxygens of a glutamate and an aspartate (or the respective acids). > However there is supposedly an important electrostatic repulsion. > > In the template the aspartate is replaced by a glycine. There is room > for several of the glutamate conformers. Is it normal that MODELLER > made the choice to keep the original conformer of the glutamate even > with the unfavourable electrostatic environment? > > Regards, > > -- > Dr Nicolas Le Novère http://www-alt.pasteur.fr/~lenov > Dpt of Zoology, Univ of Cambridge, Downing street, Cambridge CB2 3EJ, UK > tel: +44 1223 336623 fax: +44 1223 336676 e-mail: nl223@cus.cam.ac.uk