[gmx-users] How to handle incomplete PDB file?

Justin A. Lemkul jalemkul at vt.edu
Tue Mar 3 14:02:35 CET 2009

Justin A. Lemkul wrote:

>> Specifying -missing in pdb2gmx doesn't work.

Also, don't do this.  Note from the pdb2gmx documentation that this is 
"dangerous."  You will end up with incomplete amino acids, fractional charges, 
and a completely unrealistic model.



Justin A. Lemkul
Graduate Research Assistant
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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