[gmx-users] force field: heme group

Erik Marklund erikm at xray.bmc.uu.se
Wed Nov 11 22:27:18 CET 2009

No, you're wrong. There are parameters for HEME in several flavours of 
the GROMOS forcefields, which you can find in the share/gromacs/top/ 

Ramachandran G skrev:
> Dear all,
>        It is known that force field for the heme group doesn't exist
> in gromacs. So i tried to use amber force fields(AMBER94, AMBER99,
> AMBER99p, AMBER03, AMBERGS, AMBERGSs) by patching with my latest
> gromacs version 4.0.5 but still it gives the error message
> 'Residue 'HEME' not found in residue topology database'
> Can anyone help me how to solve this problem. Thanks for your help.
> Rama

Erik Marklund, PhD student
Laboratory of Molecular Biophysics,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,    75124 Uppsala, Sweden
phone:    +46 18 471 4537        fax: +46 18 511 755
erikm at xray.bmc.uu.se    http://xray.bmc.uu.se/molbiophys

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