Dear all,
A question I'd like to know is whether the Cartesian coordinate can be used in prepin file. I have looked through the *.in files in ~/dat/leap/prep, in which all are used with internal coordinates. Can anybody give me some hints? Part of the file is enclosed.
Best regards,
Nan Ke
0.00000
1 DUMM DU M 0.000000 0.000000 0.000000 0.0
2 DUMM DU M 1.000000 0.000000 0.000000 0.0
3 DUMM DU M 1.000000 1.000000 0.000000 0.0
4 N N M 3.723478 1.427399 -0.076990 -0.520000
5 HN H E 3.754042 0.419365 -0.020889 0.248000
6 CA CT M 4.947976 2.178478 -0.266434 0.146000
7 HCA1 HC E 5.276655 2.580591 0.692154 0.000000
8 CB CT 3 4.697706 3.328008 -1.238567 -0.120000
9 1HCB HC E 4.026244 4.050251 -0.773322 0.058000
10 2HCB HC E 5.640706 3.816455 -1.482665 0.054000
......
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Received on Sun Mar 12 2006 - 06:10:17 PST
