[gmx-developers] How to create a new resides topology file in gromacs?

Mark Abraham Mark.Abraham at anu.edu.au
Thu Jul 9 15:09:32 CEST 2009

huifang liu wrote:
> Hello gmx-user,
> I am using gromacs-3.3.1 and GROMOS force field. In my MD, i need to add 
> a new residue in gromacs top file. I think i can achieve this task by 
> editting ffG43a1.rtp, ffG43a1.hdb, ffG43a1.itp, ffG43a1nb.itp and 
> ffG43a1bon.itp. However, I think the format of GROMOS file i get 
> is completely different from the ffG43a1 files. So, is there any 
> one here who can help me?

I wouldn't start a new simulation with such an old version of GROMACS.

If you know the format of the GROMOS file and the format of the GROMACS 
files are described in Chapter 5, then you can convert the 
representation of the information readily.


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