All,
This is probably naive, but I'm trying to run some simulations of
various small molecules in GB solvent. This includes some things like
bromomethane, etc. I can set them up fine with tleap (no
warnings/errors), but when I go to run in GB solvent, I get an error
like "bad atom type: br". Vacuum works fine, so I assume this is an
issue with GB parameters for these? This is with igb=5. Would I need
to derive my own parameters for these, or are there other options?
What would I need to edit and provide in order for this to work OK?
Thanks,
David
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Received on Sun Apr 15 2007 - 06:07:24 PDT
