Re: Alchdecouple for dihedral/improper terms

From: Brian Radak (brian.radak_at_gmail.com)
Date: Sun Oct 28 2018 - 10:34:04 CDT

alchDecouple only affects nonbonded terms (electrostatics and
Lennard-Jones). In newer versions you can also scale bonded terms with the
alchBondLambdaEnd and alchBondDecouple keywords - see the manual. Neither
of those are on by default.

Note that bond, angle, dihedral, improper, and crossterms are all
non-negotiably grouped. Is there a use case where this is a problem?

Cheers,
BKR

On Sat, Oct 27, 2018, 10:22 AM David Huggins <djh210_at_cam.ac.uk> wrote:

> Hello,
>
> I have a question about FEP implementation. I assume that when
> alchdecouple is off, the dihedral and improper terms are left on for the
> decoupled atoms? Is it possible to switch them off too?
>
> Thanks,
>
> Dave
>
>
>

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