Re: Alchdecouple for dihedral/improper terms

From: Brian Radak (
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?


On Sat, Oct 27, 2018, 10:22 AM David Huggins <> 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

This archive was generated by hypermail 2.1.6 : Mon Dec 31 2018 - 23:21:28 CST