[GMX-USERS] Pull Code

David van der Spoel spoel at xray.bmc.uu.se
Fri Mar 1 00:59:24 CET 2002

On Thu, 28 Feb 2002, Justin MacCallum wrote:

>I'm not sure what the status of the pull code in the released version of
>Gromacs is.  Here in Calgary we have a locally  modified version that I
>have been using for some time that has correctly working umbrella
>sampling.  I'm currently working on adding a few more features and getting
>the whole thing into the CVS tree so it will become part of the
>distribution, but I'm kind of swamped at the momement so it may take a
>If you're interested, I can send you a copy of the current working code.
>If you email me at jlmaccal at ucalgary.ca, I will send you a copy of the
>code and some details on a calculation I did for the PMF of hexane across
>a bilayer.
I have no time to test all these kinds of things, but if the pull code 
does not interfere with normal mdrun, we should maybe include it. We'll 
label it as experimental and people can go ahead and test it. David 
Bostick is interested (and he will find the bugs if there are any...). The 
only requirement is that you (and Peter) will take some time for
answering questions...

Erik, Berk, any objections to including it now?

Groeten, David.
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel

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