16 lines
475 B
Plaintext
16 lines
475 B
Plaintext
Ethane to Methanol Molecule Files
|
|
=================================
|
|
|
|
Files necessary to build starting configurations using the
|
|
[fftool.py](http://www.github.com/agiliopadua/fftool) utility and
|
|
[Packmol](http://www.ime.unicamp.br/~martinez/packmol/), for example:
|
|
|
|
fftool.py 1 CC-CO.zmat 360 spce.zmat -r 50
|
|
|
|
packmol < pack.in
|
|
|
|
fftool.py 1 CC-CO.zmat 360 spce.zmat -r 50 -l -a
|
|
|
|
The resulting `in.lmp` files have to be modified to introduce the free
|
|
energy route.
|