[gmx-users] CNT

Justin A. Lemkul jalemkul at vt.edu
Mon Apr 21 19:21:12 CEST 2008

Quoting Hero <cjt0610 at yahoo.com>:

> Hello,
> I plan  to insert water molecules into a Single Wall NanoTube,
> I have generated the structure file of SWNT, but when I use:
>    pdb2gmx -f SWNT_6_6_144.pdb -p SWNT.top -o SWNT.gro
> to form the gro file, I got the following error:
>    Fatal error:
>    Residue 'UNK' not found in residue topology database

pdb2gmx is not magic; see here:


There is also a very detailed link about CNT preparation that was provided to
you earlier across this list:



> Could you please help me out?
> Thank you very much!
> Jue
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Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul at vt.edu | (540) 231-9080


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