Re: double-wide sampling with soft-core

From: Floris Buelens (floris_buelens_at_yahoo.com)
Date: Thu Jan 22 2009 - 13:25:19 CST

> > One minor point, there's an explicit alchDoubleWideSampling parameter documented, maybe this could be dropped and inferred from the use of both lambdaPlusDelta and MinusDelta?

> As you correctly pointed out yesterday, and though everyone probably
> knew what was implied in the Jorgensen-Ravimohan λ+δλ notation, one
> should really think in terms of differences between λ and λ2, which
> subsumes different δλ's along the reaction path.

I think I wasn't clear... I was making a user interface point, that in order to request simultaneous sampling in two directions, according to the documentation you have to add the line "alchDoubleWideSampling on" in your configuration. I thought it would be intuitive to skip this and activate TI if only "alchLambda" is specified; use straight FEP if both alchLambda and alchLambdaPlusDelta are specified; and run double-wide sampling if alchLambdaMinusDelta is additionally specified.
cheers

Floris

      

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