Re: [PyMOL] Generate electrostatics by Python command

[Thomas H. <th...@th...>]

Hi Petro,

This should work (example with PDB 1ubq):

from pmg_tk.startup.apbs_gui.creating import pdb2pqr_cli
from pmg_tk.startup.apbs_gui.electrostatics import map_new_apbs
cmd.fetch("1ubq")
pdb2pqr_cli("prepared01", "1ubq", options=["--ff", "amber"])
map_new_apbs("apbs_map01", "prepared01")
cmd.ramp_new("apbs_ramp01", "apbs_map01", [-5, 0, 5])
cmd.set("surface_ramp_above_mode", 1, "prepared01")
cmd.set("surface_color", "apbs_ramp01", "prepared01")
cmd.show("surface", "prepared01")

Tested with Incentive PyMOL 2.5.2 on Linux.

Cheers,
  Thomas

On Wed, May 17, 2023 at 4:51 PM Petro <sub...@kh...> wrote:
>
> Hi.
> How can I generate electrostatics using Python API?
> Thanks.
> Petro.
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