Questions and problems?

Sulfur parameters

Where can I obtain sulfur-related parameters? The following is a list (actually a sampling of a) list of missing parameters detected by Parm:

    Missing bond parameter: SH-SH     (atoms    52-  566)
    Missing bond parameter: SH-SH     (atoms   130-  376)
    Missing bond parameter: SH-SH     (atoms   301-  519)

    Missing angle parameter: C2-SH-SH (atoms    51-   52-  566)
    Missing angle parameter: HS-SH-SH (atoms    53-   52-  566)
    Missing angle parameter: LP-SH-SH (atoms    55-   52-  566)
    Missing dihedral parameter: C2-SH-SH-LP (atoms    51-   52-  566-  569)
    Missing dihedral parameter: HS-SH-SH-C2 (atoms    53-   52-  566-  565)

The real problem in this case is neglecting to replace CYS with the disulfide residue CYX and then trying to attach SH with SH, which there are no parameters for.

Web Masters <webadmin@www.amber.ucsf.edu>

Last modified: Tue Nov 15 18:50:23 1994