-

Sun, 01 Mar 2020 19:37:30 +0000

Yes, when you output ESPfitpt.pqr, you can find below prompt from screen:

Done! Fitting points have been exported to ESPfitpt.pqr in current folder. The
"charge" column in this file corresponds to ESP value in kcal/mol. The radius co
lumn is meaningless

]]>

Sun, 01 Mar 2020 17:35:16 +0000

Thanks, Sir, I would like to ask one more thing, does the second last column of ESPfitpt.pqr record the ESP values of the point? For example a pqr file

HETATM 1 O MOL A 1 16.939 -15.091 -0.001 -9.94175506 0.100O
HETATM 2 O MOL A 1 17.235 -14.795 -0.001 -9.19897403 0.100O

]]>

Sun, 01 Mar 2020 14:00:41 +0000

Extension distance and grid spacing are only defined for CHELPG type of grid, please check Section 3.9.10 for definition of CHELPG type of grid. To use this this type of grid, you should enter CHELPG module (subfunction 12 of main function 7), in which you can find two options "2 Set grid spacing" and "3 Set box extension".

]]>

Sun, 01 Mar 2020 05:11:44 +0000

Thank you, Sir, for your prompt reply. So, is there a way in Multiwfn to get RMSE and RRMSE of a certain atom using a set of charges specified by the user but the user has control over the grid points in ESP like spacing and extension distance? Actually I am trying to implement a procedure as given in the paper--- Kramer, C., Spinn, A., and Liedl, K. R. “Charge anisotropy: Where atomic multipoles matter most”. Journal of Chemical Theory and Computation, 10(10), pp. 4488–4496 (2014)

]]>

Sat, 29 Feb 2020 23:12:27 +0000

Please note that the concept of "grid spacing" is inapplicable to MK calculation, which is involved in Section 4.7.8. The MK type of grid points are distributed over different shells of molecular surface, only "density" of MK points over the surfaces can be controlled (via option "2 Set number of points per Angstrom^2")

]]>

Sat, 29 Feb 2020 04:21:29 +0000

Thank you, Sir, I am doing example 4.7.8 of the manual, Examine electrostatic potential reproducibility of atomic charges, is there a way to control the grid spacing in RMSE comparison of a particular atom? and what is the default grid spacing if not set? I need a 5 Angstrom extension distance around the molecule. So, I changed in Aug 3D (converting Angstrom to Bohr 9.44 Bohr) and I want 0.3 Angstrom grid spacing.

]]>

Fri, 28 Feb 2020 18:22:59 +0000

Multiwfn provides extremely flexible options to control distribution of grid points, the number of grid points or grid spacing can be fully customized via corresponding options. In the grid setting interface, you can directly set extension distance around the molecule via option "-10 Set extension distance of grid range for mode 1~4", while the "aug3D" in settings.ini defines the default extension distance.

I strongly suggest you check Section 3.6 of manual, in which the various modes in Multiwfn for defining grids are explained in detail.

]]>

Fri, 28 Feb 2020 16:43:35 +0000

Dear Sir,

I have a small query, Is it possible to have a control over the grid points and Extension distance ( in x, y and z directions) from the molecule in calculation of ESP? Will change in the settings.ini in Aug3D would serve the purpose for the extension distance? Do we have an input variable for grid spacing too in settings.ini?

]]>