[Apbs-users] gcent question

[ZhouTing <coo...@ho...>]

Hi all,My molecule is ATOM      1  C1  LIG     1      -0.257   0.050  -0.010  0.595952   1.870ATOM      2  H2  LIG     1      -1.345   0.058  -0.071  0.130638   1.33ATOM      3  O3  LIG     1       0.314   1.028   0.449  -0.590524  1.52ATOM      4  O4  LIG     1       0.405  -1.028  -0.440  -0.416733  1.55ATOM      5  H5  LIG     1       1.350  -0.951  -0.351  0.280667   0.8The center of it should be 0.4670    -0.8430    -0.4230. My question is why APBS gives such information:Got paths for 1 moleculesReading PQR-format atom data from lig01.pqr.  5 atoms  Centered at (2.500e-03, 0.000e+00, 4.500e-03)  Net charge 0.00e+00 eI don't know how it gets this center.I look forward to your reply at your earliest convenience.



Thank you very much and best wishes from Zurich, Switzerland.



Yours very faithfully,

Zhou Ting

coo...@ho...
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