AMBER Archive (2009)

Subject: Re: [AMBER] AmberTools 1.2 Installation on Ubuntu 9.10 Karmic Koala

From: Wallace Kunin (kunin_at_marshall.edu)
Date: Thu Nov 12 2009 - 10:05:03 CST

tp.mol2

@<TRIPOS>MOLECULE
> TP
> 13 13 1 0 0
> SMALL
> bcc
>
>
> @<TRIPOS>ATOM
> 1 CG -1.9590 0.1020 0.7950 ca 1 TP
> -0.118900
> 2 CD1 -1.2490 0.6020 -0.3030 ca 1 TP
> -0.113300
> 3 CD2 -2.0710 0.8650 1.9630 ca 1 TP
> 0.016600
> 4 CE1 -0.6460 1.8630 -0.2340 ca 1 TP
> -0.137200
> 5 C6 -1.4720 2.1290 2.0310 ca 1 TP
> -0.145100
> 6 CZ -0.7590 2.6270 0.9340 ca 1 TP
> -0.112500
> 7 HE2 -1.5580 2.7190 2.9310 ha 1 TP
> 0.130400
> 8 S15 -2.7820 0.3650 3.0600 sh 1 TP
> -0.254900
> 9 H19 -3.5410 0.9790 3.2740 hs 1 TP
> 0.191000
> 10 H29 -0.7870 -0.0430 -0.9380 ha 1 TP
> 0.134900
> 11 H30 0.3730 2.0450 -0.7840 ha 1 TP
> 0.133600
> 12 H31 -0.0920 3.5780 0.7810 ha 1 TP
> 0.132600
> 13 H32 -2.3790 -0.9160 0.9010 ha 1 TP
> 0.142800
> @<TRIPOS>BOND
> 1 1 2 ar
> 2 1 3 ar
> 3 1 13 1
> 4 2 4 ar
> 5 2 10 1
> 6 3 5 ar
> 7 3 8 1
> 8 4 6 ar
> 9 4 11 1
> 10 5 6 ar
> 11 5 7 1
> 12 6 12 1
> 13 8 9 1
> @<TRIPOS>SUBSTRUCTURE
> 1 TP 1 TEMP 0 **** **** 0 ROOT
>

tp.mol2.dif

9c9
> < 3 CD2 -2.0710 0.8650 1.9630 ca 1 TP
> 0.016700
> > 3 CD2 -2.0710 0.8650 1.9630 ca 1 TP
> 0.016600
> ### Maximum absolute error in matching lines = 1.00e-04 at line 9 field 9
> ### Maximum relative error in matching lines = 6.02e-03 at line 9 field 9
>
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