Nilesh Dhumal wrote:
Hello,
I trying to run umbrella sampling simulation for system.
After running g_wham command I am geting some negative value of z along x
axis.
g_wham -it tpr-files.dat -if pullf-files.dat -o -hist -unit kcal
Can any one tell why I am geting -ve value or what is the significance of
this.
That means the coordinate of your pull group is less than that of your reference
group along the reaction coordinate. The reason for that depends on how you
constructed your pull and reference groups and how you carried out the umbrella
sampling.
-Justin
Nilesh
--
========================================
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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