[gmx-users] force field: heme group

Justin A. Lemkul jalemkul at vt.edu
Wed Nov 11 22:28:06 CET 2009

Ramachandran G wrote:
> 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,

That's not true; all of the Gromos variants have heme parameters.

> 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.

Well, what is it that you tried?  The error message is quite clear - you do not 
have a [ HEME ] directive in the .rtp file for whatever force field you're 
trying to use.


> Rama


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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