[gmx-users] CHARMM forcefield parameters for carbon naotubes

Sanchaita Rajkhowa srajkhowa18 at gmail.com
Thu Aug 20 13:53:27 CEST 2015

Dear all,
    I am trying to simulate a carbon nano-tube using CHARMM27 forcefield
but I can't get it right. I have been following the "modeling carbon
nano-tubes with gromacs" (http://chembytes.wikidot.com/grocnt) but it is
done using opls-aa forcefield.  I have tried in a similar way and I keep
getting errors:
Opening force field file ./test.ff/ffcharmm.n2t
There are 5 name to type translations in file ./test.ff
Generating bonds from distances...
atom 80
There are 1 different atom types in your sample
Generating angles and dihedrals from bonds...
Segmentation fault (core dumped)

If anyone has done the simulation of a CNT using CHARMM27 forcefield then
please help.

Thank you.

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