Ramachndran,
If you are trying to use the AMBER force field ports for Gromacs
(assuming you installed them correctly), I have defined the HEME group
for Amber03. If this would help you let me know, and i can provide the
files that you need to replace in your gromacs "top" folder
-Matt Danielson-
//
Justin A. Lemkul wrote:
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.
-Justin
Rama
--
Matthew L. Danielson
Graduate Student of Medicinal Chemistry & Molecular Pharmacology
College of Pharmacy, Nursing, and Health Sciences
Purdue University
MCMP RHPH 504c
575 Stadium Mall Drive
West Lafayette, IN 47907-2091
(765)496-3394 office
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