Ashutosh Jogalekar wrote:
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
matter?
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:
c0
c1 c2 c4
1 2 3 4 W
X Y Z
Is this format regarded by GROMACS in the same way as, say,
c0
c1 c2 c4
1 2 3 4 W X Y Z
yes.
you forgot the function type and ryckaert bellemans takes six parameters.
That is, does the specific spacing matter for the .top file?
no
Thanks very much
Ashutosh Jogalekar
Emory University
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David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
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