Re: [AMBER] tleap: C-N triple bond and sp1 hybridization

From: Bill Ross <ross.cgl.ucsf.EDU>
Date: Fri, 4 Jun 2010 10:01:19 -0700

Note that bond order is a waste of time in leap unless you are
using the add H command (different from auto-add on loadpdb) or
using xleap's energy minimization. The generated prmtop contains
no bond order info.


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Received on Fri Jun 04 2010 - 10:30:04 PDT
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