[gmx-developers] available contribution: loop over pull code

chris.neale at utoronto.ca chris.neale at utoronto.ca
Wed Sep 8 20:32:11 CEST 2010

Dear Gromacs Developers:

A colleague of mine, Pawel Pomorski working at Sharcnet Canada, has  
modified gromacs version 4.0.5 to put a loop around the pull code.  
This has made it possible to have multiple reference groups (each  
reference group will multiple pulled groups). I have found this very  
useful for my work and have thoroughly tested the code modifications.

We would like to get this code added to the main gromacs code for the  
next release. I assume that Pawel would need to update the code  
modifications to fit into the git master.

Before Pawel does this work, we would like to get some assurance that  
the modification will be accepted (or not accepted) into the main  
gromacs code. I already have a number of test cases that I used to  
validate the modified 4.0.5 code and can run these on the new code as  

The purpose of this email is to ensure that Pawel doesn't end up doing  
any work for naught. I can always continue to use the 4.0.5 version  
that I have, but I think that this pull code modification will be  
useful for many users.

In gromacs version <3.3.3, a loop over the pull code was easily  
implemented in an hour or so. The situation was quite a bit more  
complex in version 4.

Finally, Pawel has many responsibilities and may not be able to port  
his modifications immediately. If he does, is it important that he  
download the git master one night and submit his new code the next  
day? the next week? the next month?

Thank you,

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