murat özçelik wrote:
hi all!
ı am doing tutorial 6
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/free_energy/07_analysis.html
<http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/free_energy/07_analysis.html>
ı have a problem.. ı am collect all md.xvg files and run g_bar with
below command..
g_bar -f md.xvg -o -oi -oh..
the program gave me the following error..
Why does not consist of bar.xvg file
You only provided a single input file (md.xvg) - g_bar requires the .xvg files
of all the lambda intervals.
-Justin
please help me! thanks...
:-) g_bar (-:
Option Filename Type Description
------------------------------
------------------------------
-f md.xvg Input, Opt!, Mult. xvgr/xmgr file
-g ener.edr Input, Opt., Mult. Energy file
-o bar.xvg Output, Opt! xvgr/xmgr file
-oi barint.xvg Output, Opt! xvgr/xmgr file
-oh histogram.xvg Output, Opt! xvgr/xmgr file
Option Type Value Description
------------------------------------------------------
-[no]h bool no Print help info and quit
-[no]version bool no Print version info and quit
-nice int 0 Set the nicelevel
-[no]w bool no View output .xvg, .xpm, .eps and .pdb files
xvg enum xmgrace xvg plot formatting: xmgrace, xmgr or none
-b real 0 Begin time for BAR
-e real -1 End time for BAR
-temp real -1 Temperature (K)
-prec int 2 The number of digits after the decimal point
-nbmin int 5 Minimum number of blocks for error estimation
-nbmax int 5 Maximum number of blocks for error estimation
-nbin int 100 Number of bins for histogram output
md.xvg: 0.0 - 5000.0; lambda = 1.000
foreign lambdas: 0.000 (5250021 pts) 0.050 (5250021 pts)
Writing histogram to histogram.xvg
No results to calculate.
--
========================================
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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