Amber users,
I used ANTECHAMBER to calculate the charges for my pdb file and got the
following prep file.
........
21 H1M HC E 2.933871 1.771418 -5.391353 0.126900
22 H2M HC E 1.625283 0.930006 -4.980605 0.138700
23 H3M HC E 2.911330 0.089892 -4.364090 0.125100
24 O29 OH S 1.908298 1.267000 -0.054200 0.000000
25 H29 HO E 1.642186 0.725044 0.742963 0.000000
26 OR OS M 3.647531 2.197335 1.221882 -0.645200
27 C5 CT M 5.055076 2.445841 1.349492 0.256900
28 H5 H1 E 5.618278 1.498173 1.273631 -0.014900
29 C6 CT M 5.269339 2.985809 2.750854 0.330100
30 H61 H1 E 4.909726 2.241085 3.463966 0.000400
31 H62 H1 E 6.341240 2.996021 2.964333 -0.012900
32 O6 OH M 4.733074 4.281596 2.923840 -0.758200
33 H6O HO E 4.922790 4.564541 3.816015 0.457300
Atom24&25 were not given the charges. Both of them were the atoms I added into a
pdb file to get my own molecule in XLEAP. I used 'check molecule' to check it.
There seemed no error. But I simply could not get the charges of them. Please
anybody can help me with this problem. Thank you very much.
Lan
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Received on Wed Jan 14 2004 - 15:53:08 PST
