[gmx-users] example: spc216.gro File

Xavier Periole periole at inka.mssm.edu
Mon Jul 21 22:42:01 CEST 2003

1) Why the coordinates have been divided by 10  from those data of spc216.pdb?

in gromacs nanometers are used instead of the Angstrom 
10 A = 1nm
  2) In the first row of spc216.gro,  What are the meanings of  WATJP01, WFVG ?

WATJP01: ??? 

WFVG : Wilfred Frederik Van Gusteren

  how to write this row?

by hand: it is just a reminder of the origin of the file and system I'd say

  3) In the last row of spc216.gro, what are the the meanings of 1.86206  1.86206  1.86206 ?

those are the dimension of the box on X, Y and Z directions. In nanometers


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