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Which IC will be used for energy calculation?
#12958 01/10/07 01:55 AM
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Hi,
As a freshman, I wonder if a pdb file was read to coor, the internal coordination will be constructed automatically, then, how about the old IC in rtf? Which will be used for energy calculation?
Thanks

Re: Which IC will be used for energy calculation?
Hailiang #12959 01/10/07 02:09 AM
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The data in the IC table is only used for model building and analysis, and is not used to evaluate the energy.

The IC table data is not updated automatically when a coordinate file is read; the IC FILL command is required to update the data.

Re: Which IC will be used for energy calculation?
rmv #12960 01/10/07 02:17 AM
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Thanks for your reply. So, energy evaluation will be based on the current geometry from coor (generated from pdb or by IC build), ignoreing IC table; and it's not necessary to update IC after obtaining coor from pdb for that purpose, right?
Thanks!


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