[gmx-users] Alternative TRP residue

Lucio Ricardo Montero Valenzuela lucioric at ibt.unam.mx
Thu Jun 11 19:35:55 CEST 2009

The acpypi program can calculate the topology files for your molecule. I
have done it for non-polymeric molecules, but I don't know if there have
to be extra work in polymeric molecules like amino acids.
El jue, 11-06-2009 a las 17:09 +0200, abelius escribió:
> Dear All,
> I have AmberFF parameters for a TRP excited state and I was wondering if 
> it was possible to create an alternative TRP residue for gromacs?
> Things I've done so far:
> * Download and install amber99 for gromacs
> * Add a new residue [ ETRP ] with adapted charges to the amber99.rtp file
> * Add ETRP to aminoacids.dat
> My question is where do I go from here, how can I add distances (bond 
> lengths) and angles?
> Thank you very much,
> Abel
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