Set charge of molecule in calculate script

[koenigmattern]

Hey everyone,

Does anyone have experience with the calculate script for the generation of cosmo-files? Is it possible to set the net charge of a molecule there?

Best regards!

[uwe]

Hi,

there is a manual for calculate in the calculate directory (calculate_manual.pdf) which also describes how to add charges. Or check the list.example file which is an example input for calculate:

...
water.xyz
#
# same definition of water. The charge 0 is default.
#
h3o.xyz   +1
#
# defines the h3o molecules with molecular charge +1
#
oh-.xyz  -1
#
# defines the oh- anion with molecular charge -1
...