[gmx-users] Wrong OPLS dihedral for ASPH?

baptista at itqb.unl.pt baptista at itqb.unl.pt
Thu Dec 11 17:16:02 CET 2003

Dear gmx-users,

There seems to be a wrong dihedral specification for the ASPH residue in
the file ffoplsaa.rtp, in gromacs-3.1.4 distribution. The line

    CG    CG   OD2   HD2    dih_sidechain_COOH_C_C_O_H

should be

    CB    CG   OD2   HD2    dih_sidechain_COOH_C_C_O_H

There is no problem with GLUH.

Best regards,

Antonio M. Baptista
Instituto de Tecnologia Quimica e Biologica, Universidade Nova de Lisboa
Av. da Republica, EAN, ITQB II, Piso 6, Apartado 127
2781-901 Oeiras, Portugal
phone: +351-214469619(NEW!)   email: baptista at itqb.unl.pt
fax:   +351-214411277         WWW:   http://www.itqb.unl.pt/~baptista

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