remark CODETEST remark ======== remark remark test for parameter lookup remark Axel Brunger, 14-AUG-84 parameter BOND A B 100.0 1.0 BOND D C 200.0 2.0 ANGLE A B C 50.0 100.0 ANGLE A B D 60.0 120.0 DIHEDRAL A B C D 80.0 3 0.0 DIHEDRAL A B C E 70.0 1 0.0 ! DIHEDRAL A B C E 40.0 0 0.0 ! {* double *} DIHEDRAL X F G X 30.0 4 180.0 {* wildcard *} IMPROPER A B C D 80.0 0 120.0 IMPROPER A B C E 70.0 0 120.0 ! IMPROPER A B C E 40.0 0 120.0 ! {* double *} IMPROPER F X X G 30.0 2 -90.0 ! {* wildcards *} IMPROPER X H I J 10.0 0 180.0 ! IMPROPER X X K L 20.0 3 180.0 ! IMPROPER X M N X 30.0 0 180.0 ! NONBONDED A 0.1 1.0 0.1 1.0 NONBONDED B 0.1 1.0 0.1 1.0 NONBONDED C 0.1 1.0 0.1 1.0 NONBONDED D 0.1 1.0 0.1 1.0 NONBONDED E 0.1 1.0 0.1 1.0 NONBONDED F 0.1 1.0 0.1 1.0 NONBONDED G 0.1 1.0 0.1 1.0 NONBONDED H 0.1 1.0 0.1 1.0 NONBONDED I 0.1 1.0 0.1 1.0 NONBONDED J 0.1 1.0 0.1 1.0 NONBONDED K 0.1 1.0 0.1 1.0 NONBONDED L 0.1 1.0 0.1 1.0 NONBONDED M 0.1 1.0 0.1 1.0 NONBONDED N 0.1 1.0 0.1 1.0 AEXP 4 REXP 6 HAEX 4 AAEX 2 HBOND A B -3.00 3.0 HBOND D C -2.00 2.0 HBOND A C -3.00 3.0 HBOND D B -2.00 2.0 end !parameter rtf residue test atom a type=a charge=0.0 mass=1.0 end atom b type=b charge=0.0 mass=1.0 end atom c type=c charge=0.0 mass=1.0 end atom d type=d charge=0.0 mass=1.0 end atom e type=e charge=0.0 mass=1.0 end atom f type=f charge=0.0 mass=1.0 end atom g type=g charge=0.0 mass=1.0 end atom h type=h charge=0.0 mass=1.0 end atom i type=i charge=0.0 mass=1.0 end atom j type=j charge=0.0 mass=1.0 end atom k type=k charge=0.0 mass=1.0 end atom l type=l charge=0.0 mass=1.0 end atom m type=m charge=0.0 mass=1.0 end atom n type=n charge=0.0 mass=1.0 end bond a b bond c d !permutation angle c b a !permutation angle a b d dihedral d c b a !permutation dihedral a b c e ! dihedral a b c e ! {* double *} dihedral a f g b {* WILDCARD-match *} improper d c b a !permutation improper a b c e ! improper a b c e ! {* DOUBLE *} improper f a b g ! {* WILDCARD-match *} improper a h i j ! improper a b k l ! improper a m n b ! acceptor b f acceptor c g donor e a donor i d end end !rtf segment name=test molecule number=1 name=test end end coor natoms=14 1 TEST A 0.0 0.0 2.0 TEST 1 0.0 2 TEST B 1.0 0.0 1.0 TEST 1 0.0 3 TEST C -1.0 1.0 0.0 TEST 1 0.0 4 TEST D 2.0 1.0 0.0 TEST 1 0.0 5 TEST E 0.0 1.0 0.0 TEST 1 0.0 6 TEST F 1.0 1.0 0.0 TEST 1 0.0 7 TEST G 0.0 -1.0 0.0 TEST 1 0.0 8 TEST H 1.0 -1.0 0.0 TEST 1 0.0 9 TEST I -1.0 -1.0 0.0 TEST 1 0.0 10 TEST J 2.0 2.0 0.0 TEST 1 0.0 11 TEST K 3.0 3.0 0.0 TEST 1 0.0 12 TEST L 4.0 2.0 0.0 TEST 1 0.0 13 TEST M 5.0 1.0 0.0 TEST 1 0.0 14 TEST N 6.0 1.0 0.0 TEST 1 0.0 end parameter nbonds end hbonds acut=160.0 end end energy end stop