shahid nayeem wrote:
The similar files for wt can be assesed at
http://www.freefilehosting.net/umbrellawt
I expected wild type binding energy to be less than mutant
The command used for g_wham is
g_wham_mpi_4.5.4 -it tpr-files.dat -if pullf-files.dat -o
profile_mut.xvg -hist histo_mut.xvg -unit kCal -b 500 -nBootstrap 200
-bsres bsResult_mut.xvg -bsprof bsprofile_mut.xvg -ac
I get the values exactly opposite to my expectation and unable to find
out where I am wrong please suggest.
Determining flaws in one's model or improved ways of doing things is the hardest
part about being a scientist. From the data presented, Gromacs has done its job
and the results are reasonable. The fact that they don't align with
expectations is something you will have to reconcile and only you are equipped
to deal with it. No one on this list really knows enough about what you're
doing to do your thinking for you, nor should they. The principal function of
this list is to troubleshoot problems with Gromacs, of which there are none here.
Good luck.
-Justin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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