[gmx-users] problems with g_wham

chris.neale at utoronto.ca chris.neale at utoronto.ca
Wed Jul 7 20:38:21 CEST 2010

I missed that pull_start = yes, sorry. So Gavin, your run should have  
stayed around the starting position. Make the histogram directly and  
you should get a better idea.


-- original message --

To clarify, the tutorial sets "pull_init1 = 0" because it is used in  
with "pull_start = yes," in order to take the starting COM distance as the
reference.  Check the grompp output to verify that you're getting what  
you think
you should be.  Otherwise, you'd have to set "pull_start = no" and modify your
.mdp file to reflect the proper value of pull_init1 for every window.


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