Re: FEP for GLY and PRO Mutations

From: Jérôme Hénin (jhenin_at_ifr88.cnrs-mrs.fr)
Date: Tue Jul 27 2010 - 05:01:36 CDT

Hi Mike,

Where does this come from?

> IMPR CAL HN  C CAL

I would expect something like:

IMPR N -C CAL HN C CAL +N O

The warning still holds: duplicated bonded terms may affect the
backbone conformation. If I were you, I'd try modifying the glycine
part by making it softer (maybe even deleting dihedrals involving the
hydrogens) to minimize the overall perturbation. You may consider
deleting the glycine's impropers too, it may work better without.

Cheers,
Jerome

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