[gmx-users] Strange dgdl-value together with lincs

van Bemmelen J.J.M.vanBemmelen at student.TUDelft.NL
Wed Feb 20 13:07:14 CET 2008

Hi Maik,

>From: Maik Goette <mgoette at mpi-bpc.mpg.de>
>Subject: Re: [gmx-users] Strange dgdl-value together with lincs
>I'm aware of that bug and using the 3.3.2_pre, with the bugfix 

OK. No problem there then. As I said, it was just a guess.

>Btw, I don't see how to sample "backwards" ;) Probably you 
>mean in the case of slow growth, no?
>In that case, the problem occurs in both directions.

Oh, LOL, sorry if I was unclear. With "reverse direction" I just meant
making sure charges are always turned off (instead of on) in your
topology by going from the A- to the B-state, in whichever alchemical
free energy scheme you intend to use.

But all of this doesn't matter anyway, since you were already aware of
the bug. :)


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