[gmx-users] .top file format

Ashutosh Jogalekar ajogale at emory.edu
Sat Apr 8 02:11:24 CEST 2006

I have a simple question; is the .top file a formatted file?
I am trying to put in some RB dihedral parameters in the file for an  
unnatural acid. My question is; does the exact spacing of the lines  
For example, if c0, c1, c2, c3, and c4 are the coefficients for some  
dihedral combination 1 2 3 and 4, and if W X Y Z are the values of  
the parameters which I have to plug in, then:

c1                             c2                                 c4

1 2 3 4                              W                           
X                               Y                                   Z

Is this format regarded by GROMACS in the same way as, say,

c1                             c2                                 c4

1 2 3 4    W         X            Y            Z

That is, does the specific spacing matter for the .top file?
Thanks very much
Ashutosh Jogalekar
Emory University

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