[gmx-users] (no subject)

cathy cathy at bach.urbb.jussieu.fr
Wed Jul 17 10:12:48 CEST 2002

 I would like to constraint a set of atoms coordinates to given
positions in my protein. I have only a pdb file (or gro file) containing
all the atoms in the wrong positions and a second file containing only
the CA positions in the desired positions. I have tested grompp with an
additional input pdb file as suggested in the manual but after
minimisation the result is not correct. Is it necessary that the two
files have the same number of atoms According to the gmx-user mailing
list it seems true. Is there an alternative way to do what I need ?
Thank you in advance for the answer.

Pr. Catherine ETCHEBEST,Universite Paris VII, Equipe de Bioinformatique Moleculaire
INSERM U 436,Case Courrier 7113, 2 Place Jussieu 75251 Paris Cedex 05

Tour 53, Couloir 53-54 1er Etage Porte 16,Tel:01-44-27-77-19,Fax : 01 43 26 38 30
EMail:cathy at urbb.jussieu.fr

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