On Mon, Sep 11, 2017, Neha Gandhi wrote:
>
> I have prepared frcmod file for carbon nanotube based on Hummer et al (
> *Nature* *414*, 188-190 (8 November 2001). The CNT pdb file consists of >
> 999 atoms (120 A long) and when I load it in tleap, tleap will not
> recognise atoms beyond 999 and will try adding atoms again.
1. We would need to have the pdb file you used, and the commands you gave
to tleap.
Since Amber was written primarily for biomolecules, there could be many things
"wrong" with a nanotube PDB file: too many atoms in a single residue,
non-unique atom names, etc. Without more information, no one here can provide
much help.
>
> I also tried using a single unit cell of carbon ring but then I faced
> issues combining different unit cells together with a carbon-carbon bond.
Same problem: just saying that you "faced issues" doesn't give anyone on the
list much to go on.
....dac
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Received on Mon Sep 11 2017 - 05:30:03 PDT
