[gmx-users] umberella sampling

[mohsen ramezanpour]

Dear All and Specially Dear justin

After reading  umberella sampling tutorial I have afew question.
Please let me know their answers.

1-How did you realized(What was your criteria) the range of 0.5 -5 nm is
enough? it might be different if you chose 0.2-5 nm.Am I right?

2-The histogram showes a non-overlaping for 1-3 windows,Do I need to run
all  23 simulations again  with more windows (and small spcing)this time?
   what is the solution to gain an exact estimation of PMF?

3-Can I select windows in different spacing?in the other words,can I choose
small spacing for 1-3 windows and 0.2 nm for others as you chose?

Thanks in advance for your reply
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20101219/5fc66a41/attachment.html>