Dear all, I am wondering if it is possible to fix all the bond length, angle and dihedral in the DFT minimization of a non-covalent protein complex? Thanks. Best regards, Jinyu -------------- next part -------------- An HTML attachment was scrubbed... URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20130404/6c7600e8/attachment.htm>