[AMBER] Using Antechamber to generate RESP prepi file

From: Lianhu Wei <lianhu.wei.gmail.com>
Date: Tue, 17 Apr 2012 17:12:29 -0400

Hi All,

I am using Gaussian 09 version c.01 to perfrom optimization and esp
density calculation. When I used Antechamber to generate prepi file
using RESP charge, I fond many atom have charge larger than 1 or
smaller than -1. Here is my gaussian input:
====
%chk=./KP92_ESP_Low.chk
#HF/6-31G* SCF=Tight Pop=MK Geom=AllCheck Guess=Read IOp(6/33=2,6/41=4,6/42=4)

KP92 ESP charge high density

1 1
==========

 I am using the following command to generate prepi file:
antechamber -fi gout -i KP92_Esp_Low.log -fo prepi -o KP92_Low.prepi
-c resp -j 4 -at amber -rn KP92

Here is the file I generated:
=========

$ more KP92_Low.prepi
    0 0 2

This is a remark line
molecule.res
KP92 INT 0
CORRECT OMIT DU BEG
  0.0000
   1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
   2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
   3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
   4 O3 O M 3 2 1 1.540 111.208 180.000 -1.501803
   5 C7 C M 4 3 2 1.226 68.464 -43.436 2.155189
   6 C8 CT 3 5 4 3 1.513 123.380 -31.018 4.993839
   7 H11 HC E 6 5 4 1.094 113.517 -172.179 -1.612854
   8 H12 HC E 6 5 4 1.096 108.824 66.261 -1.612854
   9 H13 HC E 6 5 4 1.093 108.913 -50.338 -1.612854
  10 N3 N M 5 4 3 1.380 120.343 149.629 -4.227657
  11 H10 H E 10 5 4 1.011 119.713 -165.969 1.203058
  12 C2 CT M 10 5 4 1.452 117.929 -8.719 4.340736
  13 C1 C B 12 10 5 1.526 111.997 -159.390 -0.741272
  14 O1 O E 13 12 10 1.225 123.452 -151.271 0.037839
  15 O2 OS S 13 12 10 1.325 113.176 30.494 -0.797118
  16 C9 CT 3 15 13 12 1.453 117.159 177.504 4.006875
  17 H14 H1 E 16 15 13 1.091 109.842 60.796 -1.213156
  18 H15 H1 E 16 15 13 1.092 109.709 -60.215 -1.213156
  19 H16 H1 E 16 15 13 1.088 105.038 -179.632 -1.213156
  20 H1 H1 E 12 10 5 1.104 107.621 -42.807 -1.164949
  21 C3 CT M 12 10 5 1.547 112.374 75.545 1.281904
  22 H2 HC E 21 12 10 1.094 109.757 85.172 -0.802035
  23 H3 HC E 21 12 10 1.091 107.929 -32.252 -0.802035
  24 C4 CT M 21 12 10 1.541 110.869 -151.779 4.097580
  25 H4 H1 E 24 21 12 1.091 110.308 83.816 -1.272201
  26 H5 H1 E 24 21 12 1.095 111.537 -35.165 -1.272201
  27 N1 NT M 24 21 12 1.474 113.240 -156.118 -2.261363
  28 H6 H E 27 24 21 1.013 117.985 -99.702 0.245473
  29 C5 CM M 27 24 21 1.325 124.425 79.906 1.707264
  30 N2 NT B 29 27 24 1.316 122.276 -2.405 -2.342325
  31 H9 H E 30 29 27 1.015 118.201 -179.452 0.807641
  32 H17 H E 30 29 27 1.032 123.585 -6.081 0.807641
  33 C6 CT M 29 27 24 1.519 116.883 174.249 3.546339
  34 H7 H1 E 33 29 27 1.093 109.683 41.607 -1.007917
  35 H8 H1 E 33 29 27 1.093 108.694 -77.245 -1.007917
  36 Cl1 Cl M 33 29 27 1.788 113.745 162.660 -1.552555


LOOP

IMPROPER
   C8 N3 C7 O3
   C7 C2 N3 H10
   C2 O1 C1 O2
   C6 N1 C5 N2

DONE
STOP
=========

I attached my gaussian log file. Could anybody help me with this big
number of RESP charge issue?

Thanks,
William


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Received on Tue Apr 17 2012 - 14:30:03 PDT
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