[gmx-users] itp file for flavins

Justin A. Lemkul jalemkul at vt.edu
Tue May 15 18:50:48 CEST 2012

Please do not reply to an existing thread to ask a new question; start a new 
thread instead.

On 5/15/12 12:03 PM, vijaya subramanian wrote:
> Does anyone have itp files for oxidized, reduced and semiquinone states of FMN
> (flavin mononucleotide)?
> I noticed gromacs is supposed to have rtp files for flavins, not sure how to
> access that.

The .rtp files are pdb2gmx input files, such that if you have a coordinate file 
containing one of these residues, it will produce a topology.  It is the same 
mechanism used for macromolecules like proteins and DNA.



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


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