Syntax

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Syntax

HBDA {<hb-distance-angle-statement>} END
<hb-distance-angle-statement>:==
   ASSIgn <sel> <sel> <sel>
           ! atom i = donor, atom j=hydrogen, atom k=acceptor.
   CLASsification <name>  ! starts a new class.
           ! Applies to all ASSIgn and FORCe entries
           ! until another CLASs entry is issued.
   FORCeconstant <real> ! force constant for all
           ! assignments in the current class. (default : 50)
   NREStraints <integer> ! Number of slots for HB-dist-angle
           ! restraints to allocate in memory (default : 200)
   PRINt THREshold <real> ! prints HB-dist-angle violations
           ! greater than the specified value.
   RESEt ! Erases the HBDA assignment table but keeps
           ! NREStraints the same

Xplor-NIH 2025-03-21