[gmx-users] H-atoms in .hdb file

Justin A. Lemkul jalemkul at vt.edu
Wed Jun 27 12:28:44 CEST 2012

On 6/27/12 3:38 AM, Shima Arasteh wrote:
> As Justin suggested me, I added the FOR residue to the .rtp file of FF and then added the FOR as a protein in residuetypes.dat . FOR is the first residue in protein chain. I chose none as the N-terminus . But after processing the .pdb file the FOR is identified itself but "not" identified as protein.

How so?  What line did you add to residuetypes.dat, and what was the exact 
problematic output of pdb2gmx?



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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