[AMBER] question about hydroxyproline and new atom type'OO'

From: Tianchi Chen <tchen11.ncsu.edu>
Date: Mon, 8 Jul 2013 15:47:51 -0400

   I have a question about how to add atom type in leap. I have a hydroxyproline parameter file and I want to build a new unit of HYP to construct new peptides. on the website it tells me to make a new atom type 'OO', which uses many of the older 'OH' atom type parameters. The manual show the command "addAtomTypes { { type element hybrid } { ... } ... }", and I check the old 'OH' hybridization for oxygen is sp3. How do I use this command? like "addatomtype {'OO' 'O' 'sp3'} ? I tried several ways it always show "ERROR: syntax error". Anyone knows how to use this command and how to set up the new atom type?

Tianchi Chen
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Received on Mon Jul 08 2013 - 13:00:02 PDT
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