[gmx-users] FEP w/ PME inner loops

[David L. Bostick]

Hi,

I checked out the cvs code from november with

cvs co -D 2004-11-01 gmx

Everything compiles fine, but I want to be sure this is the correct
version with the PME inner loops for FEP. the program header gives:

:-)  VERSION 3.2.90_beta_20040828  (-:

Does this sound right?  If so, I think I have this version compiled already
on a bunch of my machines. I looked at the gmx-revision list, but could not
find when this feature was implemented exactly.  Should any cvs version
with the header "3.2.90_beta_20040828" have the inner loops? .. or
alternatively, does the date not necessarily correspond to the version
number?

Thanks,
David

-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=
David Bostick					Office: 262 Venable Hall
Dept. of Physics and Astronomy			Phone:  (919)962-0165
Program in Molecular and Cellular Biophysics
UNC-Chapel Hill
CB #3255 Phillips Hall				dbostick at physics.unc.edu
Chapel Hill, NC 27599	           		http://www.unc.edu/~dbostick
=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-

On Mon, 8 Aug 2005, David wrote:

> On Mon, 2005-08-08 at 12:54 -0400, David L. Bostick wrote:
> > Hello,
> >
> > Berk instructed me awhile ago that the free-energy innerloops that allow
> > for outputting dV/d(lambda) that includes the PME contribution can be found
> > in the CVS code of 2004/11/01.  I would like to check out this version of
> > the code, but I am only familiar with the regular checkout procedure of the
> > latest CVS code as outlined on the web page.  Could someone instruct me on
> > how to check out a version from a specific date? Forgive me if instructions
> > are actually on the web site ... if they are, I somehow missed them.
> man cvs says:
> cvs co -D 2004-11-01 gmx
>
> >
> > Also, given that these innerloops were discontinued in the code, there must
> > have been some problem with them.  Is there any reason for caution when
> > doing FEP with this version? I would be appreciative of any advice in using
> > this code.
>
> Erik will commit the new loops real soon now, but I don't knwo what was
> wrong with the old ones.
>
> >
> > Thanks in advance,
> > David
> >
> > -=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=
> > David Bostick					Office: 262 Venable Hall
> > Dept. of Physics and Astronomy			Phone:  (919)962-0165
> > Program in Molecular and Cellular Biophysics
> > UNC-Chapel Hill
> > CB #3255 Phillips Hall				dbostick at physics.unc.edu
> > Chapel Hill, NC 27599	           		http://www.unc.edu/~dbostick
> > =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-
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> --
> David.
> ________________________________________________________________________
> David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
> Dept. of Cell and Molecular Biology, Uppsala University.
> Husargatan 3, Box 596,          75124 Uppsala, Sweden
> phone:  46 18 471 4205          fax: 46 18 511 755
> spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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