Víctor wrote:
I've having some problems with use of the option '-fitall'.

The command I'm using is:
g_rms -hidden -fitall -s ../topol_amber.tpr -f ../amber99sb_skip10.xtc -f2 ../amber99sb_skip10.xtc -m rmsd.xpm

But a diff with the rmsd.xpm file I got without using '-fitall' reveals that the files are identical.

The -fitall option is set to 'yes' by default, so invoking it explicitly makes no difference.

Furthermore, the rmsd.xpm file represents a non-symetric matrix, which is not what I expected... Anyone has a clue of what's happening?


I can't explain this.  Perhaps someone else can offer insight.

-Justin

Thanks in advance,
Víctor

--

Víctor Gil Sepúlveda
E. Informatica - FIB - UPC


--
========================================

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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