hi,
thanks for the answers jason and michael.
> set valence
is what i was actually looking for. as i forgot to attach my
example last time, my second question wasn't quite clear i
guess: the filename which i used to load my molecules (all
included in one mol2 file) is not the one of the different
molecules - and this name, which is ATU_flexx_047/8_sis in
the attached example, i want to display because it would be
useful to see it cycling over the molecules in the different
frames.
i tried eg
> label C10, resn
to put the name of each molecule on the C3 (i guess it will
be no problem to place the label elsewhere) but i only get
the beginning of the name (ATU_f) - which isn't very useful,
because it is the same in all the different molecules...
is 'resn' the right idea or do anybody have another idea how
i can get the full name?
thanks in advance,
sebastian
--
Sebastian Kruggel
Institut für Pharmazie
Bundesstr. 45 | Raum 112 (406)
D 20146 Hamburg
Tel: +49 (0)40 42838-3626 (-3484)
mail: krug...@chemie.uni-hamburg.de
http://www.chemie.uni-hamburg.de/pha/phachem/lemcke/mitarbeiter.html
@<TRIPOS>MOLECULE
ATU_flexx_047_sis
33 36
SMALL
FORMAL_CHARGES
****
This file was generated by PARSER (from files_GN.cpp)
@<TRIPOS>ATOM
1 N1 -11.4130 6.9669 7.0441 N.am 1 ATU_flexx502
0.000
2 C1 -12.0160 7.1559 8.2160 C.2 1 ATU_flexx502
0.000
3 C2 -11.2671 7.6678 9.4218 C.3 1 ATU_flexx502
0.000
4 O1 -13.1995 6.9104 8.3169 O.2 1 ATU_flexx502
0.000
5 C3 -9.0130 6.8325 7.5213 C.ar 1 ATU_flexx502
0.000
6 C4 -10.0898 7.1866 6.7079 C.ar 1 ATU_flexx502
0.000
7 C5 -9.8311 7.7905 5.4751 C.ar 1 ATU_flexx502
0.000
8 C6 -8.5372 8.0027 5.0522 C.ar 1 ATU_flexx502
0.000
9 C7 -7.4701 7.6160 5.8452 C.ar 1 ATU_flexx502
0.000
10 C8 -7.7031 7.0342 7.0718 C.ar 1 ATU_flexx502
0.000
11 N2 -8.4104 5.3310 9.4877 N.pl3 1 ATU_flexx502
0.000
12 C9 -10.1816 6.6703 9.7419 C.2 1 ATU_flexx502
0.000
13 C10 -9.2008 6.2896 8.8850 C.2 1 ATU_flexx502
0.000
14 C11 -9.9785 5.9427 10.9758 C.ar 1 ATU_flexx502
0.000
15 C12 -8.8483 5.1104 10.7624 C.ar 1 ATU_flexx502
0.000
16 C13 -8.3857 4.2713 11.7736 C.ar 1 ATU_flexx502
0.000
17 C14 -9.0763 4.2948 12.9734 C.ar 1 ATU_flexx502
0.000
18 C15 -10.1788 5.1087 13.1766 C.ar 1 ATU_flexx502
0.000
19 C16 -10.6584 5.9450 12.1991 C.ar 1 ATU_flexx502
0.000
20 N3 -10.8621 5.0749 14.4892 N.2 1 ATU_flexx502
0.000
21 O2 -10.4710 4.3574 15.3622 O.2 1 ATU_flexx502
0.000
22 O3 -11.8193 5.7663 14.6908 O.2 1 ATU_flexx502
0.000
23 H1 -11.9763 6.6260 6.3319 H 1 ATU_flexx502
0.000
24 H2 -10.8236 8.6378 9.1973 H 1 ATU_flexx502
0.000
25 H3 -11.9474 7.7584 10.2685 H 1 ATU_flexx502
0.000
26 H4 -10.6548 8.0950 4.8465 H 1 ATU_flexx502
0.000
27 H5 -8.3543 8.4727 4.0972 H 1 ATU_flexx502
0.000
28 H6 -6.4576 7.7698 5.5027 H 1 ATU_flexx502
0.000
29 H7 -6.8705 6.7327 7.6901 H 1 ATU_flexx502
0.000
30 H8 -7.6590 4.8824 9.0693 H 1 ATU_flexx502
0.000
31 H9 -7.5278 3.6316 11.6282 H 1 ATU_flexx502
0.000
32 H10 -8.7443 3.6563 13.7787 H 1 ATU_flexx502
0.000
33 H11 -11.5192 6.5756 12.3665 H 1 ATU_flexx502
0.000
@<TRIPOS>BOND
1 2 1 am
2 1 6 1
3 2 3 1
4 2 4 2
5 3 12 1
6 6 5 ar
7 5 10 ar
8 5 13 1
9 6 7 ar
10 7 8 ar
11 8 9 ar
12 10 9 ar
13 13 11 1
14 11 15 1
15 12 13 2
16 12 14 1
17 14 15 ar
18 14 19 ar
19 15 16 ar
20 16 17 ar
21 17 18 ar
22 18 19 ar
23 18 20 1
24 20 21 2
25 20 22 2
26 1 23 1
27 3 24 1
28 3 25 1
29 7 26 1
30 8 27 1
31 9 28 1
32 10 29 1
33 11 30 1
34 16 31 1
35 17 32 1
36 19 33 1
@<TRIPOS>SUBSTRUCTURE
1 ATU_flexx502 2
@<TRIPOS>MOLECULE
ATU_flexx_048_sis
33 36
SMALL
FORMAL_CHARGES
****
This file was generated by PARSER (from files_GN.cpp)
@<TRIPOS>ATOM
1 N1 -10.2075 7.3816 6.6621 N.am 1 ATU_flexx502
0.000
2 C1 -9.3610 7.9959 5.8397 C.2 1 ATU_flexx502
0.000
3 C2 -8.1464 8.7331 6.3415 C.3 1 ATU_flexx502
0.000
4 O1 -9.5743 7.9616 4.6462 O.2 1 ATU_flexx502
0.000
5 C3 -8.9772 7.0175 8.7470 C.ar 1 ATU_flexx502
0.000
6 C4 -10.1511 7.2818 8.0405 C.ar 1 ATU_flexx502
0.000
7 C5 -11.3422 7.4463 8.7506 C.ar 1 ATU_flexx502
0.000
8 C6 -11.3669 7.3173 10.1222 C.ar 1 ATU_flexx502
0.000
9 C7 -10.2074 7.0187 10.8174 C.ar 1 ATU_flexx502
0.000
10 C8 -9.0185 6.8688 10.1375 C.ar 1 ATU_flexx502
0.000
11 N2 -6.6302 6.0860 8.4218 N.pl3 1 ATU_flexx502
0.000
12 C9 -7.2808 7.7044 7.0237 C.2 1 ATU_flexx502
0.000
13 C10 -7.6608 6.9383 8.0764 C.2 1 ATU_flexx502
0.000
14 C11 -5.9202 7.3350 6.6952 C.ar 1 ATU_flexx502
0.000
15 C12 -5.5581 6.3080 7.6055 C.ar 1 ATU_flexx502
0.000
16 C13 -4.2934 5.7264 7.5493 C.ar 1 ATU_flexx502
0.000
17 C14 -3.4282 6.1987 6.5769 C.ar 1 ATU_flexx502
0.000
18 C15 -3.7860 7.2030 5.6923 C.ar 1 ATU_flexx502
0.000
19 C16 -5.0249 7.7941 5.7224 C.ar 1 ATU_flexx502
0.000
20 N3 -2.8016 7.6529 4.6826 N.2 1 ATU_flexx502
0.000
21 O2 -1.7139 7.1592 4.6288 O.2 1 ATU_flexx502
0.000
22 O3 -3.0842 8.5214 3.9075 O.2 1 ATU_flexx502
0.000
23 H1 -10.9666 6.9501 6.2396 H 1 ATU_flexx502
0.000
24 H2 -7.6082 9.1810 5.5061 H 1 ATU_flexx502
0.000
25 H3 -8.4433 9.5041 7.0527 H 1 ATU_flexx502
0.000
26 H4 -12.2536 7.6774 8.2192 H 1 ATU_flexx502
0.000
27 H5 -12.2955 7.4492 10.6578 H 1 ATU_flexx502
0.000
28 H6 -10.2348 6.9033 11.8909 H 1 ATU_flexx502
0.000
29 H7 -8.1144 6.6359 10.6804 H 1 ATU_flexx502
0.000
30 H8 -6.6628 5.4299 9.1356 H 1 ATU_flexx502
0.000
31 H9 -4.0011 4.9431 8.2330 H 1 ATU_flexx502
0.000
32 H10 -2.4397 5.7694 6.5058 H 1 ATU_flexx502
0.000
33 H11 -5.2955 8.5764 5.0287 H 1 ATU_flexx502
0.000
@<TRIPOS>BOND
1 2 1 am
2 1 6 1
3 2 3 1
4 2 4 2
5 3 12 1
6 6 5 ar
7 5 10 ar
8 5 13 1
9 6 7 ar
10 7 8 ar
11 8 9 ar
12 10 9 ar
13 13 11 1
14 11 15 1
15 12 13 2
16 12 14 1
17 14 15 ar
18 14 19 ar
19 15 16 ar
20 16 17 ar
21 17 18 ar
22 18 19 ar
23 18 20 1
24 20 21 2
25 20 22 2
26 1 23 1
27 3 24 1
28 3 25 1
29 7 26 1
30 8 27 1
31 9 28 1
32 10 29 1
33 11 30 1
34 16 31 1
35 17 32 1
36 19 33 1
@<TRIPOS>SUBSTRUCTURE
1 ATU_flexx502 2
------------------------------------------------------------------------------
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