Hi,
At one time there was a bug concerning this in tleap (and g/sleap??), and I am not sure if it was ever corrected. If I recall correctly, the only work-around I found was to construct the enantiomer using an external editor (e.g. PyMol) and load it into xleap. This preserved the connectivity and dihedral angles.
Cheers,
Karl
----- Original Message -----
From: tdo.chem.ucsb.edu
To: amber.ambermd.org
Sent: Tuesday, July 9, 2013 11:07:58 AM
Subject: [AMBER] Residue chirality
Hello,
I try to perform mutations on a peptide by removing the sidechain atoms
and replacing the old residue names with new residue names, then letting
tleap add in the missing atoms. I check the chirality of the residues and
find out that I don't have the correct chirality (i.e., I compute the
chirality dihedral angles and obtain both positive and negative numbers).
Is there any better way to do mutations with Amber/tleap? How can I fix
the incorrect chirality?
Thank you,
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Received on Tue Jul 09 2013 - 02:30:05 PDT
