[gmx-users] question of {$gmxdir}/share/top/specbond.dat

Zhen Qin Zhen.Qin at hec.utah.edu
Mon Mar 1 20:28:01 CET 2004

Dear Gromacs-users:
 Can anybody explain me the specbond.dat file for me? I googled in the
web, and didnot find any detailed explanation for the file. Ineed to add
some special bond connection for my project. Thank you.

This is what the file looks like:
CYS     SG      1    CYS        SG      1    0.2        CYS2    CYS2
CYS     SG      1    HEME       FE      2    0.25       CYS2    HEME
CYS     SG      1    HEME       CAB     1    0.18       CYS2    HEME
CYS     SG      1    HEME       CAC     1    0.18       CYS2    HEME
HIS     NE2     1    HEME       FE      1    0.2        HIS1    HEME


Have a good day !  ^&^

More information about the gromacs.org_gmx-users mailing list