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[ defaults ]
; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ
1 2 no 1.0 1.0
[ atomtypes ]
;All possible variations of atomtypes lines
;type b_type at.num mass charge ptype sigma epsilon
A 10.086 2.000 A 0.356359487256 0.209200
B BB 13 20.989 -3.000 A 0.349832094823 0.202300
C 15 25.935 1.000 A 0.320190238903 0.206840
D BD 12.129 -1.000 A 0.310128943840 0.201950
[ moleculetype ]
; molname nrexcl
TEST 1
[ atoms ]
;nr type resnr residue atom cgnr charge mass
1 A 1 SURF A 1 4.000 8.000;
2 B 1 SURF B 2 1.1 ;
3 B 1 SURF B 3 ;
4 H 1 SURF H 4 1.000;
[ system ]
Testing
[ molecules ]
TEST 1
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