Yes. The g98 job complete successfully. I found these word at the end of the
g98.log file " Normal termination of Gaussian 98." The input for g98 is as
followed and the input coordinate file was generated with antechamber
"antechamber -i x.mol2 -fi mol2 -o g98.gcart -fo gcart".
gp8.inp goes here
"%chk=gausesp.chk
#HF/6-31G* SCF=tight Test Pop=MK iop(6/33=2) iop(6/41=10) iop(6/42=6)
remark line goes here
-2 1
45 atoms' coordinates."
THen I used the command line: " antechamber -i g98.log -fi gout -o resp.prepi
-fo prepi -c resp -s 2 -nc 2 " to calculate RESP charges. The resp.prepi file is
as followed. The residue fragments don't have charges and angle values. ANd the
torsion values are also strange.
resp.prepi file goes here:
0 0 2
This is a remark line
molecule.res
MOL XYZ 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 O1 o M 3 2 1 1.540 111.208 180.000 -0.874
5 P1 p5 M 4 3 2 1.518 111.808 5.088 1.242
6 O2 o E 5 4 3 1.515 117.779 -169.220 -0.874
7 O3 o E 5 4 3 1.568 100.818 76.435 -0.874
8 O6 os M 5 4 3 1.604 109.962 -36.819 -0.504
9 P2 p5 M 8 5 4 1.605 119.079 62.039 1.296
10 O4 o E 9 8 5 1.486 102.591 -85.747 -0.808
11 O5 o E 9 8 5 1.425 117.678 39.649 -0.808
12 O9 os M 9 8 5 1.595 102.944 159.262 -0.547
13 P3 p5 M 12 9 8 1.562 130.640 9.668 1.368
14 O7 o E 13 12 9 1.465 112.843 -144.746 -0.838
15 O8 o E 13 12 9 1.528 116.248 -21.300 -0.838
16 O10 os M 13 12 9 1.592 106.308 87.685 -0.529
17 C2 c3 M 16 13 12 1.427 136.700 -55.054 0.153
18 H7 h1 E 17 16 13 1.090 108.895 -137.317 0.035
19 H8 h1 E 17 16 13 1.089 108.946 102.607 0.035
20 H9 h1 E 17 16 13 1.090 108.869 -17.363 0.035
21 X 1 0 1 4.337 nan 496.982 0.000
22 X 1 0 1 4.337 nan 496.982 0.000
23 X 1 0 1 4.337 nan 496.982 0.000
24 X 1 0 1 4.337 nan 496.982 0.000
25 X 1 0 1 4.337 nan 496.982 0.000
26 X 1 0 1 4.337 nan 496.982 0.000
27 X 1 0 1 4.337 nan 496.982 0.000
28 X 1 0 1 4.337 nan 496.982 0.000
29 X 1 0 1 4.337 nan 496.982 0.000
30 X 1 0 1 4.337 nan 496.982 0.000
31 X 1 0 1 4.337 nan 496.982 0.000
32 X 1 0 1 4.337 nan 496.982 0.000
33 X 1 0 1 4.337 nan 496.982 0.000
34 X 1 0 1 4.337 nan 496.982 0.000
35 X 1 0 1 4.337 nan 496.982 0.000
36 X 1 0 1 4.337 nan 496.982 0.000
37 X 1 0 1 4.337 nan 496.982 0.000
38 X 1 0 1 4.337 nan 496.982 0.000
39 X 1 0 1 4.337 nan 496.982 0.000
40 X 1 0 1 4.337 nan 496.982 0.000
41 X 1 0 1 4.337 nan 496.982 0.000
42 X 1 0 1 4.337 nan 496.982 0.000
43 X 1 0 1 4.337 nan 496.982 0.000
44 X 1 0 1 4.337 nan 496.982 0.000
45 X 1 0 1 4.337 nan 496.982 0.000
46 X 1 0 1 4.337 nan 496.982 0.000
47 X 1 0 1 4.337 nan 496.982 0.000
Thanks a lot in advance.
Youyi
> On Wed, Dec 10, 2003, Youyi Peng wrote:
>
> > I am trying to calculate RESP charges for a coordination system which
> > consists of a metal ion and several residue fragments. I used antechamber in
> > AMBER7.0 to perform this job. After the esp charge calculation with
> > Gaussian98, I typed the command: antechamber -i g98.log -fi gout -o
> > resp.prepi -fo prepi -c resp -s 2 -nc 2. Then I checked the resp charges in
> > th efile resp.prepi and found the charges for the residue fragments are all
> > zero. I guess this easy way to calculate RESP charges doesn't work for the
> > fragments. What should I do? Do I need to go the traditional way?
> > Any suggestions are highly appreciated.
> >
>
> Did the Gaussian job complete successfully (check the g98.log file)? If so,
> we would need more detailed information to be of much help.
>
> ..regards...dac
>
> --
>
> ==================================================================
> David A. Case | e-mail: case.scripps.edu
> Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
> The Scripps Research Institute | phone: +1-858-784-9768
> 10550 N. Torrey Pines Rd. | home page:
> La Jolla CA 92037 USA | http://www.scripps.edu/case
> ==================================================================
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Received on Wed Jan 14 2004 - 15:53:07 PST
