On Mon, Feb 22, 2021, Shilpa Gupta wrote:
>I have run acpype for the generation of topology and coordinate parameters
>for the nanotubes. For the smaller tubes (with less number of atoms) this
>script is running fine but on increasing the size of the tube (with more
>number of atoms) script is showing an error. Error is
Antechamber is designed for small molecules, not for extended structures
like nanotubes. You will probably need to divide your structure into
smaller pieces, and assemble the bigger ones from smaller ones. See if you
can find a paper that describes the force-field generation process for
tubes that are similar to the ones you have.
...good luck....dac
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Received on Mon Feb 22 2021 - 10:30:03 PST
