AMBER: question with ptraj loop

From: Vijay Singh <>
Date: Sat, 17 Nov 2007 11:06:53 -0500

dear amber experts,

I looked online but could not find any tangible answer, I have 2 rather
simple questions -

1) does ptraj support loop statements - for loop, while loop....
      i tried using it in a routine way, but i get warning -

   PTRAJ: for (i=2; i<= 64 ; i++)

WARNING in dispatchToken: Token string "for" not found in tokenlist

2) I have 64 residue protein. I wanted to calculate/measure the phi-psi
angles for all residues in the protein and create a 2D histogram over 1000
trajectory frames. In principle I could use the "dihedral" command as many
times, but I was hoping to be able to do it in a more efficient way. Any
suggestions ?


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Received on Sun Nov 18 2007 - 06:08:02 PST
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