From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Mon May 26 2014 - 16:47:44 CDT
On Mon, May 26, 2014 at 5:42 PM, Kenno Vanommeslaeghe <
> If, as you write, you're using Momany and Rone's CHARMm (small m) force
> field that is commercially distributed by Accelrys, then they are probably
> the only people who can help you.
> If you use the academic CHARMM (big M) force field (which is completely
> different), the improper dihedrals must have been generated by mistake.
> CHARMM doesn't have/require impropers on aromatic carbons because the
> out-of-plane potential is described correctly by the angle and (proper)
> dihedral terms alone.
the carbon nanotstructure builder is force field agnostic. it is up to
the user to define atom style and request whether bonds, angles, dihedrals
and impropers should be generated. the default setting is to generate all
> On 05/24/2014 11:50 AM, Z wrote:
> > Dear all,
> > I have installed VMD1.9.1 version and now creat Carbon Nanostructure
> > Builder Plugin. I am using CHARMm parameter file to run in NAMD 2.8.
> > However, I have a problem while running these simualtions in NAMD.
> > "------------- Processor 0 Exiting: Called CmiAbort ------------
> > Reason: FATAL ERROR: UNABLE TO FIND IMPROPER PARAMETERS FOR CA CA CA CA
> > (ATOMS 1 31 32 33)
> > Charm++ fatal error:
> > FATAL ERROR: UNABLE TO FIND IMPROPER PARAMETERS FOR CA CA CA CA (ATOMS 1
> > 31 32 33)
> > "
> > I do not how to slove this problem.What shoud I do?
> > Thanks,
> > Heed
-- Dr. Axel Kohlmeyer akohlmey_at_gmail.com http://goo.gl/1wk0 College of Science & Technology, Temple University, Philadelphia PA, USA International Centre for Theoretical Physics, Trieste. Italy.
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