[gmx-users] FEP w/ PME inner loops
spoel at xray.bmc.uu.se
Mon Aug 8 21:35:42 CEST 2005
On Mon, 2005-08-08 at 12:54 -0400, David L. Bostick wrote:
> 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 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 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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