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Bug #53

Angle definitions maybe wrong in g_chi

Added by David van der Spoel almost 14 years ago. Updated over 13 years ago.

Status:
Closed
Priority:
High
Category:
analysis tools
Target version:
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
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Description

David,
I saw the discussion about the omega angle calculated by by the g_chi
program and you pointed out that the omega definition is wrong in 3.3. I
think the phi and psi angles are wrongly definied as well. Compare the
angles given by g_rama and by g_chi -rama. In the result given by the
latter program the phi psi are also wrong.

bye,
Sandor Lovas (from the mailing list)

History

#1 Updated by Erik Lindahl over 13 years ago

Fixed angle definitions in g_chi, so that Phi/Psi angles are defined
correctly whenever possible instead of using faked angles involving O.
(This is still done for the first and last residues). The phase is now
also correct for Omega dihedrals, and ramachandran values should agree
with those from g_rama.

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