Merz-Kollman grid point for ESP

1

Hi All,

I am wondering if there is a way to specify the Merz-Kollman grid points in calculation of the electrostatic potential using PSI4. I appreciate any suggestion and comment to help me quickly figure out a convenient way for this ESP calculation.

Regards,

Mingjun

2

Hello:
As I am pretty new to PSI4 - by the way so far a very nice program! - I’d be also interested how to do this. Any pointers would be appreciated.
Best,
Markus

3

Dear Markus:

Please have a look at https://github.com/cdsgroup/resp.
Don’t forget to perform your own testing so you can use this for your own work.
And one more advice: In the future please don’t forget to google before posting here.

Good luck,
Markus