[gmx-users] writing ff parameters as a text file

Justin A. Lemkul jalemkul at vt.edu
Mon Apr 23 18:41:10 CEST 2012

On 4/23/12 11:36 AM, Bala subramanian wrote:
> Friends,
> I have created the top (attached) file for a tripeptide using pdb2gmx tool of
> gromacs. However in the top file, i dnt see the pdb2gmx writing the ff parameters.
> I guess that the ff parameters are read directly from the ff.itp given in the
> given as  #include "amber03.ff/forcefield.itp". Is there any way/tool with which
> i can write these parameters in a separate file.

You can view forcefield.itp in a text editor, which will show you that it does 
little more than point you to other files that hold all of the force field 
parameters, ffbonded.itp and ffnonbonded.itp.  Both of these are also text files 
that can be viewed very simply.



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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