On Sun, Oct 17, 2010, Andrew Voronkov wrote:
> I am trying to make parametrization for GDP and have taken GDP file to
> Reduce software, have added the hydrogens and I get the error below.
The file you attached to your email has no hydrogens; double-check that reduce
added them correctly; then you must add the "-nc" flag to indicate the total
charge of your molecule--unless you tell it otherwise, antechamber assumes
you have a neutral molecule, which is not the case here.
....dac
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Received on Wed Oct 20 2010 - 06:00:08 PDT
