Impropers in CHARMM - Githubissues

BALL-Project / ball

The Biochemical Algorithms Library

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Impropers in CHARMM #4

Open anhi opened 9 years ago

anhi commented 9 years ago

Reported by oliver on 8 Nov 38772708 15:33 UTC There are improper torsions missing in CHARMM (EEF1 at least). This leads to skewed rings, e.g. in Trp.

Check missing impropers (need to go back to CHARMM source code to do this!)

anhi commented 9 years ago

Commented by admin on 7 Dec 38772709 04:00 UTC This is still an issue in 1.2 -- won't fix for 1.2. Peptide YWT has a nonplanar Trp after minimization.