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Re: EFP with cartesian coordinates failure.
sanya
sanya@photonics.ru
In Firefly, atoms in H2OEF2 fragments should be named ZO1, ZH2, and ZH3 (exactly in this order), and the geometry should match the geometry stored in the EFP exactly. So, try to rename the atoms in $EFRAG group and increase the number of digits in their cartesian coordinates. And carefully check if the geometry (bond length 0.94386358 A and bond angle 106.7032704) matches exactly the geometry stored in the EFP. Though I am not sure that 8 digits are really necessary...
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Wed Dec 23 '09 0:23am
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