Jan's code for equivalenced charges

equivalenced charges

use run_two-stage_resp.py with esp file generated from gaussian run with particular mesh (ie pop=mk or pop=chelpg)
-o filename (send data to particular output file)
-h argument for help ie "'run_two-stage_resp.py -h"
you will need the file.respin1 and file.respin2 files in the same directory

run_two-stage_resp.py ch3oh_mk.esp -o resp_mk_charges.txt

output to screen will be

Two-stage RESP --- `ivary` values were not modified from the input `respin` files but you may want to inspect them nevertheless.

STAGE 1

Please check if the following RESP input is what you want:

Atom  1:  C 
Atom  2:  H 
Atom  3:  H 
Atom  4:  H 
Atom  5:  O 
Atom  6:  H 

STAGE 2

Please check if the following RESP input is what you want:

Atom  1:  C 
Atom  2:  H 
Atom  3:  H , equivalenced to atom 2
Atom  4:  H , equivalenced to atom 2
Atom  5:  O , frozen
Atom  6:  H , frozen

The molecule with RESP charges is:
Atom  1:  C , charge:  0.1079
Atom  2:  H , charge:  0.0305
Atom  3:  H , charge:  0.0305
Atom  4:  H , charge:  0.0305
Atom  5:  O , charge: -0.5887
Atom  6:  H , charge:  0.3892
[tricia@orris]/Users/tricia/bin/repESP/data/ch3oh

this will produce a file resp_mk_charges.txt with the charges listed

 cat  resp_mk_charges.txt
  0.107929  0.030521  0.030521  0.030521 -0.588728  0.389236

compare these to the original MK charges from in ch3oh_mk.log

Charges from ESP fit, RMS=   0.00208 RRMS=   0.13573:
 ESP charges:
               1
     1  C    0.174709
     2  H    0.056552
     3  H   -0.008412
     4  H   -0.008391
     5  O   -0.605637
     6  H    0.391179