Setting alchElecLambdaStart 1.0 parameter for FEP calculations

From: David Huggins (djh210_at_cam.ac.uk)
Date: Fri Nov 09 2018 - 12:08:51 CST

Hi all,

I hope to clarify something about the alchElecLambdaStart parameter for FEP
calculations:

My reading of the manual is that if I set alchElecLambdaStart 1.0, then
electrostatic interactions are completely decoupled for both annihilated
AND exnihilated particles at all values of lambda.

The behaviour I would like is that electrostatic interactions are
completely decoupled for one species (eg exnihilated) but completely
coupled for the other (eg annihilated) at all values of lambda. Is there a
way to accomplish that?

Thanks,

Dave

This archive was generated by hypermail 2.1.6 : Thu Dec 12 2019 - 23:20:14 CST