calculating dipole vector from command line

Is there a way to do this currently? I've seen the API documentation, but wanted to know if I could do it with shell scripting? Thanks!

Aiden Aceves

University of Califonia Riverside

Marsella Lab

Dear Aiden,

Try to use the following command:

cxcalc dipole molecules.smiles

BR,
Laszlo

Hi Laszlo, 

Thank you for your reply. That command does indeed work for calculating the dipole moment, but I was attempting to calculate the dipole vector components for pdb files. Is there a way to do this from the command line? All the documentation I find points to the API or the GUI. Thank  you for your time,

Aiden Aceves

I figured it out! thanks for your help guiding me in the right direction!

I'll leave my solution here for anyone searching:

using

cxcalc dipole -f sdf filename.pdb

will print an sdf to std out, a section of which is the components I was looking for.

to get just these vectors:

cxcalc dipole -f sdf filename.pdb | tail -n 13 | head -n 8

>  <Dipole X>

3.75



>  <Dipole Y>

-1.08



>  <Dipole Z>

-0.37