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<DIV><FONT size=2>Hi all,</FONT></DIV>
<DIV><FONT size=2></FONT> </DIV>
<DIV><FONT size=2>I perform a Essential Dynamics style analysis by using g_covar
and g_anaeig. I tried to get the extreme structures along one eigenvector. I
found that if I turn on the "mass weighted analysis" option in g_covar. Then the
hydrogen coordinates become "nan". And if I turn off that option, the
coordinates appear again. Is it a resonable result?</FONT></DIV>
<DIV><FONT size=2></FONT> </DIV>
<DIV><FONT size=2>Here is some lines from the extreme structure with "mass
weighted analysis" option on:(Please notice that except the H2,H3 atoms, all
other hydrogens have "nan" in the coordinate column.)</FONT></DIV>
<DIV><FONT size=2>#################START######################</FONT></DIV>
<DIV><FONT size=2>HEADER frame t=
0.000<BR>MODEL
0<BR>ATOM 1 N
VAL 1 1.232
-2.849 -11.279 1.00 0.00<BR>ATOM
2 H1 VAL
1 nan
nan nan 1.00
0.00<BR>ATOM 3 H2
VAL 1 0.866
-3.002 -11.508 1.00 0.00<BR>ATOM
4 H3 VAL
1 0.863 -2.561 -11.207
1.00 0.00<BR>ATOM 5 CA
VAL 1 2.302
-3.422 -10.577 1.00 0.00<BR>ATOM
6 HA VAL
1 nan
nan nan 1.00
0.00<BR>ATOM 7 CB
VAL 1 3.316
-2.463 -10.202 1.00 0.00<BR>ATOM
8 HB VAL
1 nan
nan nan 1.00
0.00<BR>ATOM 9 CG1
VAL 1 4.743
-2.446 -11.974 1.00 0.00<BR>ATOM 10 HG11
VAL 1
nan nan nan 1.00
0.00<BR>ATOM 11 HG12 VAL
1 nan
nan nan 1.00
0.00<BR>ATOM 12 HG13 VAL
1 nan
nan nan 1.00
0.00<BR>ATOM 13 CG2 VAL
1 2.208 -0.557 -9.777
1.00 0.00<BR>ATOM 14 HG21
VAL 1
nan nan nan 1.00
0.00<BR>ATOM 15 HG22 VAL
1 nan
nan nan 1.00
0.00<BR>ATOM 16 HG23 VAL
1 nan
nan nan 1.00
0.00<BR>ATOM 17 C
VAL 1 1.837
-4.154 -9.375 1.00 0.00<BR>ATOM
18 O VAL
1 1.003 -3.681 -8.681
1.00 0.00<BR>ATOM 19 N
GLU 2 2.365
-5.303 -9.117 1.00 0.00<BR>ATOM
20 H GLU
2 nan
nan nan 1.00
0.00<BR>ATOM 21 CA
GLU 2 2.066
-6.149 -7.981 1.00 0.00<BR>ATOM
22 HA GLU
2 nan
nan nan 1.00
0.00<BR>ATOM 23 CB
GLU 2 2.094
-7.592 -8.434 1.00 0.00<BR>ATOM
24 HB2 GLU
2 nan
nan nan 1.00
0.00<BR>ATOM 25 HB3 GLU
2 nan
nan nan 1.00
0.00<BR>ATOM 26 CG
GLU 2 1.403
-8.470 -7.860 1.00 0.00<BR>ATOM
27 HG2 GLU
2 nan
nan nan 1.00
0.00<BR>ATOM 28 HG3 GLU
2 nan
nan nan 1.00
0.00<BR>ATOM 29 CD
GLU 2 1.325
-9.763 -8.498 1.00 0.00<BR>ATOM
30 OE1 GLU 2
1.091 -10.276 -8.848 1.00 0.00<BR>ATOM
31 OE2 GLU 2
1.498 -10.269 -8.683 1.00 0.00<BR>ATOM
32 C GLU
2 3.017 -5.899 -6.821
1.00 0.00<BR>ATOM 33 O
GLU 2 4.162
-5.909 -6.983 1.00 0.00</FONT></DIV>
<DIV><FONT
size=2>##########END##########################################</FONT></DIV>
<DIV><FONT size=2></FONT> </DIV>
<DIV><FONT size=2>Thanks in advance.</FONT></DIV>
<DIV><FONT size=2>Yen</FONT></DIV></BODY></HTML>