Elastic Example on SWCNT

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1

I’m trying to use the elastic example in the examples directory on a data file for a swcnt, but ran into an error of not being able to change the box tilt factors for an orthogonal box.

The box is created with read_data using a data file created by vmd(topotools)

Does anyone have any suggestions for a work-around for this?

Can a non-orthogonal box be created with vmd’s topotools?

My initial solution is to comment out the change_box commands for the tilt factors in the displace.mod file.

However, instructions for the elastic constant advise against any changes to this file.

My data file and modified init.mod and potential.mod files are attached, with my changes annotated.

respectfully,

dc

init.mod (1.64 KB)

data-12-1-chirality-swnt.data (24.9 KB)

potential.mod (802 Bytes)

2

Realized I can just add in the tri-clinic xy xz yz line in the data file.

I just included this data file header with values of 0.0.

sorry for the trivial question.

respectfully,

init.mod (1.64 KB)

data-12-1-chirality-swnt.data (24.9 KB)

potential.mod (802 Bytes)

3

Or you can use the change_box command.

Steve