[gmx-developers] no pull

Michael Brunsteiner mbx0009 at yahoo.com
Fri Feb 20 14:20:45 CET 2004

dear all,

two issues:
1) g_wham that comes with gmx-3.2 can not read
pull.pdo files produced by gmx-3.2
2) In the umbrella sampling code in pull.c there is
a subroutine do_umbrella containing a function put_dvec_in_box.
This function is appearently meant to account for periodic
boundary conditions when calculating the distance between
the reference and the pull group. This function does not
do what it was intended to do. I believe this is a bug.
(umbrella sampling only gives reasonable results when 
 a) this funtion is commented out, and
 b) (maybe ?) the pulled group does not cross a cell boundary.)

please let me know if updated versions of the code are available

Do you Yahoo!?
Yahoo! Mail SpamGuard - Read only the mail you want.

More information about the gromacs.org_gmx-developers mailing list