[gmx-developers] corrections to pull code

David Bostick dbostick at scripps.edu
Sun Nov 7 22:47:59 CET 2004

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 


David Bostick			   |
The Scripps Research Institute     |
Dept. of Molecular Biology, TPC 6  |
10550 N. Torrey Pines Rd. 	   |
La Jolla, CA 92037		   |	
Phone: 858-784-9614		   |
Fax:   858-784-8688		   |
Email: dbostick at scripps.edu	   |

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