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test.itp
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test.itp
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[ moleculetype ]
;
; molname nrexcl
URE 3
[ Atoms ]
1 C 1 URE C 1 0.880229 12.01000 ; amber C type
2 O 1 URE O 2 -0.613359 16.00000 ; amber O type
3 N 1 URE N1 3 -0.923545 14.01000 ; amber N type
4 H 1 URE H11 4 0.395055 1.00800 ; amber H type
5 H 1 URE H12 5 0.395055 1.00800 ; amber H type
6 N 1 URE N2 6 -0.923545 14.01000 ; amber N type
7 N 2 E2J N 7 -0.516300 14.0100 N -0.415700 14.0100 ;
8 H 1 URE H22 8 0.395055 1.00800 ; amber H type
[ Bonds ]
1 2 1 ;
1 3 1 0.09572 502416.0 ;
1 4 1 0.09572 502416.0 0.09572 502416.0 ;
[ Pairs ]
1 7 1 ;
[ Angles ]
; i j k funct angle force_constant
2 1 3 1 ;
2 1 6 1 104.52 628.02 ;
3 1 6 1 104.52 628.02 104.52 628.02 ;
[ Dihedrals ]
; ai aj ak al funct definition
2 1 3 4 9 ;
2 1 3 5 9 180.0 0.56484 4 ;
2 1 6 7 9 357.2 1.48473 3 180.0 1.72381 3 ;
2 1 6 8 3 3.68192 -4.35136 0.0 1.33888 0.0 0.0 ;
2 1 6 3 4 ;
1 4 3 5 4 180.0 0.56484 4 ;
1 7 6 8 4 357.2 1.48473 3 180.0 1.72381 3 ;