$FRAGNAME input group with the second atom of the pair, and how many such pairs exist. Line 3. gives a label (arbitrary), the position of the atom within the $FRAG1 group, and the 2nd atom's within the $FRAG2. This line must be repeated times. Line 4. STOP the word STOP ends this RDF's pair input. Lines 2-4 must then be repeated a total of times. An example will make this all clear. If there is only one type of fragment used, such as water (so $EFRAG contains only FRAGNAME=WATER), and assuming that this $WATER group defining the water EFP has atoms in the order O,H,H: $RDF nrdf=3 OO water water 1 dum 1 1 STOP OH water water 4 dum 1 2 dum 1 3 dum 2 1 dum 3 1 STOP HH water water 4 dum 2 2 dum 2 3 dum 3 2 dum 3 3 STOP $end ========================================================== ==========================================================
generated on 7/7/2017
