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<P><FONT SIZE=2>Hello,<BR>
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I am trying to use NMR restraints to position a Cu2+ ion around specific residues of a peptide. I added Cu2+ using "genion" and then initiated "grompp" before an energy minim minimization. I received the following error message while executing "grompp":<BR>
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Program grompp, VERSION 3.3.1<BR>
Source code file: toppush.c, line: 1108<BR>
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Fatal error:<BR>
[ file "Ab_Cu.top", line 5864 ]:<BR>
Atom index (67248) in distance_restraints out of bounds (1-1)<BR>
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Below is the entry in the topology file. Line 5864 contains the value 97 and the value 67248 refers is the atom number of the Cu2+ ion.<BR>
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[ distance_restraints ]<BR>
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;ai aj type index type' low up1 up2 fac<BR>
67248 97 1 1 1 0.185 0.195 0.2 1.0<BR>
67248 196 1 1 1 0.185 0.195 0.2 1.0<BR>
67248 213 1 1 1 0.185 0.195 0.2 1.0<BR>
67248 148 1 1 1 0.195 0.205 0.21 1.0<BR>
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Could you suggest any changes that would eliminate my error?<BR>
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Thanks in advance,<BR>
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Michael Owen<BR>
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