[gmx-developers] corrections to pull code

[David Bostick]

Dear all,

I do not know if the CVS version of gmx has corrected the problems with 
the multiple pull groups option of the pull code. There is also a problem 
in 3.2.1 that I've experienced when trying to umbrella sample using 
absolute coordinates rather than relative ones.  I have made a few 
changes to pullinit.c and pullio.c that fix the current errors and would 
be happy to send them to anyone who is interested in fixing this problem. 
The changes are well tested, at least from the umbrella sampling end. I 
tried attaching the codes to a previous email to the list, but it bounced 
back.

Thanks,
David

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David Bostick			   |
The Scripps Research Institute     |
Dept. of Molecular Biology, TPC 6  |
10550 N. Torrey Pines Rd. 	   |
La Jolla, CA 92037		   |	
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Phone: 858-784-9614		   |
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Email: dbostick at scripps.edu	   |
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