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From: Irene Newhouse (einew_at_hotmail.com)
Date: Fri Feb 26 2010 - 14:40:28 CST

We've got a Desmond trajectory that contains a residue not typed in CHARMm - we used Desmond in the first place because its atoms are typed in OPLS, so initial setup was much easier. Now we're hoist on that petard, because we'd like to do an H-bond analysis that includes the untyped residue, and the procedure fails. Can you recommend a fix? Or do we have to wait until the Desmond GUI gets upgraded?

 

Thanks!

Irene Newhouse
                                               
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