Re: [gmx-users] g_rama / mult

2010-06-30 Thread Tsjerk Wassenaar
Hi Shahab,

The dihedral definitions should be in the .top file. But you don't
give any clue to what you've done or what you're doing, so there's
nothing more for us to say to try and help you.

> ok. [ g_rama -f *.xtc -s *.tpr -o rama.xvg ]  is my actual command line.

So you're actually using wild cards for these commands? That may work,
but it is clearer if you use explicit file names.

It may help to google 'how to ask questions the smart way' to prepare
yourself for another round of free assistance.

Cheers,

Tsjerk

-- 
Tsjerk A. Wassenaar, Ph.D.

post-doctoral researcher
Molecular Dynamics Group
Groningen Institute for Biomolecular Research and Biotechnology
University of Groningen
The Netherlands
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[gmx-users] g_rama / mult

2010-06-30 Thread shahab shariati
Dear Tsjerk Wassenaar

thanks for your attentions.

ok. [ g_rama -f *.xtc -s *.tpr -o rama.xvg ]  is my actual command line.

I get tpr file by command :

grompp   -f *.mdp   -c *.gro   -p *.top   -n *.ndx   -o *.tpr

where I should  put multiplicity of 3 (what file) ?


-- shahab
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Re: [gmx-users] g_rama / mult

2010-06-30 Thread Tsjerk Wassenaar
Hi Shahab,

> I used  [ g_rama -f *.xtc -s *.tpr -o rama.xvg ] command for analysis of

Was that your actual command line? If you used a .tpr, why didn't it
have all the dihedrals defined then? How did you get it? Anyway, you
should be able to assert that the dihedrals mentioned are in fact your
phi/psi dihedrals and should have multiplicity of 3.

Cheers,

Tsjerk




-- 
Tsjerk A. Wassenaar, Ph.D.

post-doctoral researcher
Molecular Dynamics Group
Groningen Institute for Biomolecular Research and Biotechnology
University of Groningen
The Netherlands
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[gmx-users] g_rama / mult

2010-06-30 Thread shahab shariati
Hi all

I used  [ g_rama -f *.xtc -s *.tpr -o rama.xvg ] command for analysis of
protein. gromacs give me rama.xvg as output but during calculation :

Found 68 phi-psi combinations
Dihedral around 9,11 not found in topology. Using mult=3
Dihedral around 11,18 not found in topology. Using mult=3
Dihedral around 20,22 not found in topology. Using mult=3
Dihedral around 22,29 not found in topology. Using mult=3
Dihedral around 33,36 not found in topology. Using mult=3
Dihedral around 40,47 not found in topology. Using mult=3
Dihedral around 51,58 not found in topology. Using mult=3
Dihedral around 62,65 not found in topology. Using mult=3
Dihedral around 301,303 not found in topology. Using mult=3
Dihedral around 303,314 not found in topology. Using mult=3
Dihedral around 318,336 not found in topology. Using mult=3
Dihedral around 340,358 not found in topology. Using mult=3
Dihedral around 360,362 not found in topology. Using mult=3
Dihedral around 362,378 not found in topology. Using mult=3
Dihedral around 382,393 not found in topology. Using mult=3
Dihedral around 397,407 not found in topology. Using mult=3
Dihedral around 411,424 not found in topology. Using mult=3
Dihedral around 428,446 not found in topology. Using mult=3
Dihedral around 450,467 not found in topology. Using mult=3
Dihedral around 471,486 not found in topology. Using mult=3
Dihedral around 490,497 not found in topology. Using mult=3
Dihedral around 509,511 not found in topology. Using mult=3
Dihedral around 523,525 not found in topology. Using mult=3
Dihedral around 529,540 not found in topology. Using mult=3
Dihedral around 544,564 not found in topology. Using mult=3
Dihedral around 568,586 not found in topology. Using mult=3
Dihedral around 590,610 not found in topology. Using mult=3
Dihedral around 614,629 not found in topology. Using mult=3
Dihedral around 633,639 not found in topology. Using mult=3
Dihedral around 643,661 not found in topology. Using mult=3
Dihedral around 665,678 not found in topology. Using mult=3
Dihedral around 682,697 not found in topology. Using mult=3
Dihedral around 701,714 not found in topology. Using mult=3
Dihedral around 718,733 not found in topology. Using mult=3
Dihedral around 737,744 not found in topology. Using mult=3
Dihedral around 748,759 not found in topology. Using mult=3
Dihedral around 763,783 not found in topology. Using mult=3
Dihedral around 787,800 not found in topology. Using mult=3
Dihedral around 804,816 not found in topology. Using mult=3
Dihedral around 820,838 not found in topology. Using mult=3
Dihedral around 842,852 not found in topology. Using mult=3
Dihedral around 856,876 not found in topology. Using mult=3
Dihedral around 880,896 not found in topology. Using mult=3
Dihedral around 900,913 not found in topology. Using mult=3
Dihedral around 917,927 not found in topology. Using mult=3
Dihedral around 931,951 not found in topology. Using mult=3
Dihedral around 955,975 not found in topology. Using mult=3
Dihedral around 979,985 not found in topology. Using mult=3
Dihedral around 989,1007 not found in topology. Using mult=3
Dihedral around 1011,1031 not found in topology. Using mult=3
Dihedral around 1035,1055 not found in topology. Using mult=3
Dihedral around 1059,1079 not found in topology. Using mult=3
Dihedral around 1083,1090 not found in topology. Using mult=3
Dihedral around 1094,1097 not found in topology. Using mult=3
Dihedral around 1109, not found in topology. Using mult=3
Dihedral around 1115,1122 not found in topology. Using mult=3
Dihedral around 1126,1133 not found in topology. Using mult=3

is this rama.xvg file true and intact?
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