AMBER Archive (2007)

Subject: Re: AMBER: IFVARI parameter

From: Kristina Furse (kfurse_at_nd.edu)
Date: Tue Feb 27 2007 - 15:50:45 CST

Depends on how you set NINC--can be a stepwise change or a continuous change.
Changes in the force constants also depend on how you set IMULT.

Good luck!
Kristina

Quoting Ed Pate <pate_at_math.wsu.edu>:

> Dear Amber community:
>
> I am trying to use distance restraints with Amber 8. I am a little
> confused from the manual regarding the implications of IFVARI>0. As I
> understand, this will cause r1->r4 to vary between their assigned
> values and r1a->r4a betweeen time steps NSTEP1 and NSTEP2. The same will
> be true for rk2 and rk3,rk2a and rk3a. The question I have is whether
> this is a step function discontinuity in values at NSTEP2, or do the
> parameters vary linearly or in some other continuous fashion between
> NSTEP1 and NSTEP2? If it is the latter case and not linear, what is the
> transition formula?
>
> Thanks for the help.
>
> Ed Pate
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--
Kristina Furse
Postdoctoral Research Associate
262 Stepan Chemistry Hall
Notre Dame, IN 46556
(574)631-3904

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