[gmx-users] Question from new gromacs user

Justin Lemkul jalemkul at vt.edu
Tue May 28 02:45:24 CEST 2019

On 5/27/19 5:22 PM, Nabil Abid wrote:
> Dear
> i need to get some help concerning gromacs utilities and mainly how to get the full structure of protein (all system) from a generated extreme.pdb file (only c-alpha). thanks

GROMACS has no ability to rebuild an entire structure. pdb2gmx can build 
missing H atoms but nothing else.



Justin A. Lemkul, Ph.D.
Assistant Professor
Office: 301 Fralin Hall
Lab: 303 Engel Hall

Virginia Tech Department of Biochemistry
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


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