Sorry for my misunderstanding
David A. Case wrote:
>On Wed, Jun 02, 2004, Chutintorn Punwong wrote:
>
>
>
>>I have checked the AMBERHOME environment but I'm not sure what else I
>>should look up. Could you give me some idea and also how to debug?
>>
>>
>
>Just my earlier suggestion (see below). Without that information, we can't
>tell if the problem is with parmchk itself, or with antechamber.
>
>...dac
>
>
>
>>>Works for me, using either amber7 or amber8. You could send your
>>>
>>>
> ^^^^^^^^^^^^^^^^^^^
>
>
>>>jmins0.prep file...
>>>
>>>
> ^^^^^^^^^^^^^^^^
>
>
>
0 0 2
This is a remark line
molecule.res
RET 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 C2 c3 M 3 2 1 1.540 111.208 180.000 -0.020
5 H14 h1 E 4 3 2 1.111 115.781 -180.000 0.078
6 H15 h1 E 4 3 2 1.110 114.884 -59.895 0.086
7 H16 h1 E 4 3 2 1.110 114.884 59.895 0.085
8 N1 n3 M 4 3 2 1.429 0.000 -90.000 -0.299
9 H17 hn E 8 4 3 0.972 115.405 45.000 0.310
10 C3 c2 M 8 4 3 1.314 123.581 45.000 0.432
11 H18 ha E 10 8 4 1.107 121.636 0.000 0.044
12 C4 cd M 10 8 4 1.413 124.879 -180.000 -0.433
13 H19 ha E 12 10 8 1.098 117.742 0.000 0.162
14 C5 cd M 12 10 8 1.372 124.675 180.000 0.187
15 C7 c3 3 14 12 10 1.470 121.766 0.000 -0.121
16 H21 hc E 15 14 12 1.100 111.964 120.370 0.089
17 H22 hc E 15 14 12 1.100 111.993 -120.326 0.089
18 H23 hc E 15 14 12 1.102 114.389 0.000 0.055
19 C6 cd M 14 12 10 1.424 119.229 -180.000 -0.272
20 H20 ha E 19 14 12 1.098 116.415 0.000 0.155
21 C8 cd M 19 14 12 1.362 126.416 180.000 0.065
22 H24 ha E 21 19 14 1.101 120.359 0.000 0.132
23 C9 cd M 21 19 14 1.418 123.600 -180.000 -0.238
24 H25 ha E 23 21 19 1.098 116.159 0.000 0.149
25 C10 cd M 23 21 19 1.361 125.295 180.000 0.079
26 C12 c3 3 25 23 21 1.468 121.886 0.000 -0.099
27 H27 hc E 26 25 23 1.100 112.087 120.264 0.077
28 H28 hc E 26 25 23 1.100 112.087 -120.264 0.077
29 H29 hc E 26 25 23 1.103 113.566 0.000 0.046
30 C11 cd M 25 23 21 1.445 119.503 -180.000 -0.193
31 H26 ha E 30 25 23 1.098 115.704 0.000 0.142
32 C13 c2 M 30 25 23 1.333 125.892 180.000 -0.128
33 H30 ha E 32 30 25 1.085 123.472 -180.000 0.138
34 H31 ha E 32 30 25 1.086 124.528 0.000 0.124
LOOP
IMPROPER
C4 H18 C3 N1
C3 C5 C4 H19
C7 C4 C5 C6
C5 C8 C6 H20
C6 C9 C8 H24
C8 C10 C9 H25
C12 C9 C10 C11
C13 C10 C11 H26
C11 H30 C13 H31
DONE
STOP
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Received on Wed Jun 02 2004 - 20:53:00 PDT
