[gmx-users] Re:WHAM question
lloyd.riggs at gmx.ch
Wed Apr 18 16:44:08 CEST 2012
>When accusing the code of doing something wrong, "I don't know" isn't a >very good justification ;) The contents of pullx.xvg are the COM >Acoordinates of the reference group on the axis or axes along which the >restraint was applied, followed by the distance between the reference and >pulled group, again along each axis. In your case you should have the y->coordinate of the COM of the reference, and dY, which represents the >distance between the two groups along the y-axis only. These values >should be easy to confirm with g_traj and g_dist.
My pullx.xvg file, as I think I mentioned, prints the refernce coordinates and the coordinates of the COM of the pulled group. I can in a spread sheet (minus the reformating 10 times) just make a column of the dY.
My question, do you or anyone know why it prints the reference and pulled COM rather than the pulled COM and dY? Can somone compile something that way, or is it some bug or maybe just something to do with the N Y N vs. N N Y pulling?
> 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
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