[gmx-users] CHARMM forcefield parameters for carbon naotubes

Justin Lemkul jalemkul at vt.edu
Thu Aug 20 13:55:42 CEST 2015

On 8/20/15 7:53 AM, Sanchaita Rajkhowa wrote:
> 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.

Make sure use version 5.1 as a bug that caused this seg fault was fixed. 
Anything in the 5.0.x series will be affected (and IIRC also >4.6.6).



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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