> Dear Amber
>
> I am using AMBER 7 to run MD on single-walled carbon nanotubes. And I
> have the follwing problems:
>
> I could run MD on (5,5) armchair nanotubs of length 20 unit cells (
> totally 400 Carbon atoms) successfully. But when I tried to run longer
> nanotubes, for example, (5,5) with 40 unit cells (800 atoms in total)
> ), It fails. Amber said "segmentation fault". The commands are shown
> as follows:
>
>
> c1:~/CNT $ tleap -f leaprc.ff23
> -I: Adding /share/amber7/dat/leap/prep to search path.
> -I: Adding /share/amber7/dat/leap/lib to search path.
> -I: Adding /share/amber7/dat/leap/parm to search path.
> -I: Adding /share/amber7/dat/leap/cmd to search path.
> -f: Source leaprc.ff23.
>
> Welcome to LEaP!
> (no leaprc in search path)
> Sourcing: ./leaprc.ff23
> Log file: ./leap.log
> Loading parameters: ./parm23.dat
> Loading library: /share/amber7/dat/leap/lib/all_nucleic94.lib
> Loading library: /share/amber7/dat/leap/lib/all_amino94.lib
> Loading library: /share/amber7/dat/leap/lib/all_aminoct94.lib
> Loading library: /share/amber7/dat/leap/lib/all_aminont94.lib
> Loading library: /share/amber7/dat/leap/lib/ions94.lib
> Loading library: /share/amber7/dat/leap/lib/solvents.lib
> Loading Prep file: ./case.prep
> Segmentation fault
>
> In this case, I couldn't preform " saveamberparm " command to generate
> *.prmtop and *.inpcrd files for the longer tubes' MD simulation
>
> Could you tell me how to deal with the problems?
>
> Your help will be greatly apprecited.
>
> Best regards
>
> Zhang Yingyan
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Received on Wed May 18 2005 - 09:53:01 PDT
