[gmx-users] about amber "in" file format
nanyu101
nanyu101 at sina.com
Wed Jun 18 10:38:00 CEST 2003
Dear gmx-users,
I have tried to create an Amber "in" file for my molecule.But I don't know the meaning of the forth vertical data,would you please give me some advice?Thanks a lot. A part of "in" file was listed as follows:
1 DUMM DU M 0 -1 -2 0.000 0.000 0.000
2 DUMM DU M 1 0 -1 1.000 0.000 0.000
3 DUMM DU M 2 1 0 1.000 90.000 0.000
4 O5' OS M 3 2 1 1.600 101.430 -98.890
5 C5' CT M 4 3 2 1.440 119.000 -39.220
6 H5'1 HC E 5 4 3 1.090 109.500 -30.000
7 H5'2 HC E 5 4 3 1.090 109.500 90.000
8 C4' CT M 5 4 3 1.520 110.000 -151.000
9 H4' HC E 8 5 4 1.090 109.500 -200.000
10 O1' OS S 8 5 4 1.460 108.860 -86.310 -
11 C1' CT B 10 8 5 1.420 110.040 105.600
12 H1' HC E 11 10 8 1.090 109.500 -240.000
13 N9 N* S 11 10 8 1.520 109.590 -127.700 -
14 C8 CK B 13 11 10 1.370 131.200 81.590
Thanks a lot.
Best wishes,
Xianhui Wu
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