Messages

1

General Questions and Answers / Re: partial charges calculation

« on: December 8, 2016, 12:23 »

Thanks for the reply!

the thing is that I don't have partial charges and I want to calculate them first.
Since I am not using the built-in potential for my system I am not sure what else
should be added to this script to be able to calculate partial charges.
From .log file:
| Partial Charges with TremoloX-Potential:                                     |
| Potential                                                                         |
+------------------------------------------------------------------------------+
  Index      Atom       Partial charge (e)
+------------------------------------------------------------------------------+
  0          O            0.00000
  1          O            0.00000
  2          O            0.00000
  3          O            0.00000
  4          V            0.00000
  5          V            0.00000
  6          V            0.00000
  7          V            0.00000
.
.
.

So instead of this, I would like to get some non-zero values for partial charges.
Can that be done in any way?
Thank you for your help.

2

General Questions and Answers / partial charges calculation

« on: December 8, 2016, 11:24 »

Hi all,
I am trying to calculate partial charges for a system that contains Bi, V and O atoms (24 atoms in total).
Since ATK-Classical package doesn't provide the potential parameters for this system, I added the parameters manually, using  Lennard-Jones potential function for all interactions.
I used TremoloXCalculator, run the script, but output partial charges were zero since I didn't have a way to include the electrostatics of the system. Do you have a suggestion on
how to solve this problem? Thanks a lot!