[gmx-users] selecting res CYS from G53a5 using pdb2gmx

Justin Lemkul jalemkul at vt.edu
Wed Jan 9 01:36:53 CET 2013

On 1/8/13 7:25 PM, Payman Pirzadeh wrote:
> I had modified three files: aminoacids.rtp, aminoacids.hdb and
> residuetypes.dat. All these modifications were done prior running pdb2gmx.
> So, I will be glad if you could let me know what the problem is.

 From that description, everything should be fine.  Are you making local 
modifications (i.e. in the working directory with a copy of the force field) or 
making modifications in $GMXLIB?



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


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