Subject: Babel - fractional coordinates

From: "George P. Ford" <[email-masked]>
Date: Tue, 13 May 97 10:17 CDT

According to the Manual Babel accepts an input format described as "Free Form 
Fractional". Does anyone know exactly what this format looks like? A short 
example would be much appreciated.

George P. Ford

============================================================================
George P. Ford                      |     email:  [email-masked]
Department of Chemistry             |       web:  http://www.smu.edu/~gford/
Southern Methodist University       | telephone:  (214)768-2479
Dallas, Texas 75275                 |       fax:  (214)768-4089
============================================================================

---

From: Pat Walters <[email-masked]>
Date: Tue, 13 May 1997 10:40:15 -0700

> example would be much appreciated.

line 1 - #_of_atoms alpha beta gamma a b c
line 2 - title
lines 3 to end - element x y z

Spacing is not important. 
It's ok to put numbers after the element labels
(C4,N6,etc.)

================================================
15 90.00  106.07   90.00 9.692   7.371  15.345  
COLHOA
N   .66250   .17070   .54240 
N   .68230   .13160   .63460 
C   .81750   .07680   .66390 
C   .88940   .08180   .59630 
C   .78970   .14220   .52040 
C   .87640   .02170   .76120 
O   .79880   .16750   .43530 
N   .53740   .28850   .40510 
C   .53360   .24250   .48830 
N   .42660   .25480   .52670 
C   .30740   .32860   .47090 
C   .29980   .38880   .38540 
C   .41710   .36570   .35180 
C   .18280   .35130   .51080 
C   .42110   .42850   .26060 
================================================

Have fun,

Pat

-- 
W. Patrick Walters, Ph.D.
Staff Scientist, Computational Chemistry and Molecular Modeling
Vertex Pharmaceuticals, Inc., 130 Waverley St., Cambridge, MA  02139  
Voice: (617)577-6000   FAX: (617)577-6400