[gmx-users] Re: problems with editconf command

Justin A. Lemkul jalemkul at vt.edu
Tue Mar 10 13:34:41 CET 2009

Justin A. Lemkul wrote:

>> The initial conf.gro and topol.top are also attached.
> These are not useful for diagnosis; the screenshot is enough.

I'll take that back.  I looked a bit closer at the screenshot, and it appeared 
that there were several atoms floating off into nowhere.  Sure enough, in 
conf.gro, your N-terminal NHIE is not at all connected to your protein. 
Something probably broke in the initial pdb2gmx stage.  Go back and try again, 
because the structure you are using for conf.gro will never work.



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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