diff --git a/src/data/amber_s/HSE.frg b/src/data/amber_s/HSE.frg deleted file mode 100644 index 2038b71162..0000000000 --- a/src/data/amber_s/HSE.frg +++ /dev/null @@ -1,40 +0,0 @@ -# This is an automatically generated fragment file -# Atom types and connectivity were derived from coordinates -# Atomic partial charges are crude estimates -$HSE - 17 1 1 0 -HSE - 1 N N 1 1 0 1 1 -0.340000 0.000000 - 2 HN H 0 0 0 1 1 0.270000 0.000000 - 3 CA CT 0 0 0 1 1 0.020000 0.000000 - 4 HA H1 0 0 0 1 1 0.050000 0.000000 - 5 NE2 NA 0 5 0 1 1 -0.410000 0.000000 - 6 HE2 H 0 0 0 1 1 0.270000 0.000000 - 7 CD2 CW 0 5 0 1 1 0.020000 0.000000 - 8 HD2 H4 0 0 0 1 1 0.050000 0.000000 - 9 ND1 NB 0 5 0 1 1 -0.140000 0.000000 - 10 CG CC 0 5 0 1 1 0.070000 0.000000 - 11 CE1 CR 0 5 0 1 1 0.090000 0.000000 - 12 HE1 H5 0 0 0 1 1 0.050000 0.000000 - 13 CB CT 0 0 0 1 1 -0.100000 0.000000 - 14 HB1 HC 0 0 0 1 1 0.050000 0.000000 - 15 HB2 HC 0 0 0 1 1 0.050000 0.000000 - 16 C C 4 1 0 1 1 0.570000 0.000000 - 17 O O 0 0 0 1 1 -0.570000 0.000000 - 1 2 - 1 3 - 3 4 - 3 13 - 3 16 - 5 6 - 5 7 - 5 11 - 7 8 - 7 10 - 9 10 - 9 11 - 10 13 - 11 12 - 13 14 - 13 15 - 16 17 diff --git a/src/data/amber_s/HSE.sgm b/src/data/amber_s/HSE.sgm deleted file mode 100644 index 56d39f092f..0000000000 --- a/src/data/amber_s/HSE.sgm +++ /dev/null @@ -1,209 +0,0 @@ -# This is an automatically generated segment file -# 06/22/09 12:39:57 - 4.600000 - 17 17 27 37 4 0 1 1 - 0.000000 - 1 N 1 1 0 1 1 - N -0.340000 0.000000 - 2 HN 0 0 0 1 1 - H 0.270000 0.000000 - 3 CA 0 0 0 1 1 - CT 0.020000 0.000000 - 4 HA 0 0 0 1 1 - H1 0.050000 0.000000 - 5 NE2 0 5 0 1 1 - NA -0.410000 0.000000 - 6 HE2 0 0 0 1 1 - H 0.270000 0.000000 - 7 CD2 0 5 0 1 1 - CW 0.020000 0.000000 - 8 HD2 0 0 0 1 1 - H4 0.050000 0.000000 - 9 ND1 0 5 0 1 1 - NB -0.140000 0.000000 - 10 CG 0 5 0 1 1 - CC 0.070000 0.000000 - 11 CE1 0 5 0 1 1 - CR 0.090000 0.000000 - 12 HE1 0 0 0 1 1 - H5 0.050000 0.000000 - 13 CB 0 0 0 1 1 - CT -0.100000 0.000000 - 14 HB1 0 0 0 1 1 - HC 0.050000 0.000000 - 15 HB2 0 0 0 1 1 - HC 0.050000 0.000000 - 16 C 4 1 0 1 1 - C 0.570000 0.000000 - 17 O 0 0 0 1 1 - O -0.570000 0.000000 - 1 1 2 0 0 - 0.000000 0.00000E+00 - 2 1 3 0 0 - 0.000000 0.00000E+00 - 3 3 4 0 0 - 0.000000 0.00000E+00 - 4 3 13 0 0 - 0.000000 0.00000E+00 - 5 3 16 0 0 - 0.000000 0.00000E+00 - 6 5 6 0 0 - 0.000000 0.00000E+00 - 7 5 7 0 0 - 0.000000 0.00000E+00 - 8 5 11 0 0 - 0.000000 0.00000E+00 - 9 7 8 0 0 - 0.000000 0.00000E+00 - 10 7 10 0 0 - 0.000000 0.00000E+00 - 11 9 10 0 0 - 0.000000 0.00000E+00 - 12 9 11 0 0 - 0.000000 0.00000E+00 - 13 10 13 0 0 - 0.000000 0.00000E+00 - 14 11 12 0 0 - 0.000000 0.00000E+00 - 15 13 14 0 0 - 0.000000 0.00000E+00 - 16 13 15 0 0 - 0.000000 0.00000E+00 - 17 16 17 0 0 - 0.000000 0.00000E+00 - 1 2 1 3 0 0 - 0.000000 0.00000E+00 - 2 1 3 4 0 0 - 0.000000 0.00000E+00 - 3 1 3 13 0 0 - 0.000000 0.00000E+00 - 4 1 3 16 0 0 - 0.000000 0.00000E+00 - 5 4 3 13 0 0 - 0.000000 0.00000E+00 - 6 4 3 16 0 0 - 0.000000 0.00000E+00 - 7 13 3 16 0 0 - 0.000000 0.00000E+00 - 8 6 5 7 0 0 - 0.000000 0.00000E+00 - 9 6 5 11 0 0 - 0.000000 0.00000E+00 - 10 7 5 11 0 0 - 0.000000 0.00000E+00 - 11 5 7 8 0 0 - 0.000000 0.00000E+00 - 12 5 7 10 0 0 - 0.000000 0.00000E+00 - 13 8 7 10 0 0 - 0.000000 0.00000E+00 - 14 10 9 11 0 0 - 0.000000 0.00000E+00 - 15 7 10 9 0 0 - 0.000000 0.00000E+00 - 16 7 10 13 0 0 - 0.000000 0.00000E+00 - 17 9 10 13 0 0 - 0.000000 0.00000E+00 - 18 5 11 9 0 0 - 0.000000 0.00000E+00 - 19 5 11 12 0 0 - 0.000000 0.00000E+00 - 20 9 11 12 0 0 - 0.000000 0.00000E+00 - 21 3 13 10 0 0 - 0.000000 0.00000E+00 - 22 3 13 14 0 0 - 0.000000 0.00000E+00 - 23 3 13 15 0 0 - 0.000000 0.00000E+00 - 24 10 13 14 0 0 - 0.000000 0.00000E+00 - 25 10 13 15 0 0 - 0.000000 0.00000E+00 - 26 14 13 15 0 0 - 0.000000 0.00000E+00 - 27 3 16 17 0 0 - 0.000000 0.00000E+00 - 1 2 1 3 4 0 0 - 0 0.000000 0.00000E+00 - 2 2 1 3 13 0 0 - 0 0.000000 0.00000E+00 - 3 2 1 3 16 0 0 - 0 0.000000 0.00000E+00 - 4 1 3 13 10 0 0 - 0 0.000000 0.00000E+00 - 5 1 3 13 14 0 0 - 0 0.000000 0.00000E+00 - 6 1 3 13 15 0 0 - 0 0.000000 0.00000E+00 - 7 4 3 13 10 0 0 - 0 0.000000 0.00000E+00 - 8 4 3 13 14 0 0 - 0 0.000000 0.00000E+00 - 9 4 3 13 15 0 0 - 0 0.000000 0.00000E+00 - 10 16 3 13 10 0 0 - 0 0.000000 0.00000E+00 - 11 16 3 13 14 0 0 - 0 0.000000 0.00000E+00 - 12 16 3 13 15 0 0 - 0 0.000000 0.00000E+00 - 13 1 3 16 17 0 0 - 0 0.000000 0.00000E+00 - 14 4 3 16 17 0 0 - 0 0.000000 0.00000E+00 - 15 13 3 16 17 0 0 - 0 0.000000 0.00000E+00 - 16 6 5 7 8 0 0 - 0 0.000000 0.00000E+00 - 17 6 5 7 10 0 0 - 0 0.000000 0.00000E+00 - 18 11 5 7 8 0 0 - 0 0.000000 0.00000E+00 - 19 11 5 7 10 0 0 - 0 0.000000 0.00000E+00 - 20 6 5 11 9 0 0 - 0 0.000000 0.00000E+00 - 21 6 5 11 12 0 0 - 0 0.000000 0.00000E+00 - 22 7 5 11 9 0 0 - 0 0.000000 0.00000E+00 - 23 7 5 11 12 0 0 - 0 0.000000 0.00000E+00 - 24 5 7 10 9 0 0 - 0 0.000000 0.00000E+00 - 25 5 7 10 13 0 0 - 0 0.000000 0.00000E+00 - 26 8 7 10 9 0 0 - 0 0.000000 0.00000E+00 - 27 8 7 10 13 0 0 - 0 0.000000 0.00000E+00 - 28 11 9 10 7 0 0 - 0 0.000000 0.00000E+00 - 29 11 9 10 13 0 0 - 0 0.000000 0.00000E+00 - 30 10 9 11 5 0 0 - 0 0.000000 0.00000E+00 - 31 10 9 11 12 0 0 - 0 0.000000 0.00000E+00 - 32 7 10 13 3 0 0 - 0 0.000000 0.00000E+00 - 33 7 10 13 14 0 0 - 0 0.000000 0.00000E+00 - 34 7 10 13 15 0 0 - 0 0.000000 0.00000E+00 - 35 9 10 13 3 0 0 - 0 0.000000 0.00000E+00 - 36 9 10 13 14 0 0 - 0 0.000000 0.00000E+00 - 37 9 10 13 15 0 0 - 0 0.000000 0.00000E+00 - 1 7 11 5 6 0 0 - 0 0.000000 0.00000E+00 - 2 5 10 7 8 0 0 - 0 0.000000 0.00000E+00 - 3 13 7 10 9 0 0 - 0 0.000000 0.00000E+00 - 4 5 9 11 12 0 0 - 0 0.000000 0.00000E+00 diff --git a/src/data/charmm_x/charmm.par b/src/data/charmm_x/charmm.par deleted file mode 100644 index c7195cea69..0000000000 --- a/src/data/charmm_x/charmm.par +++ /dev/null @@ -1,20 +0,0 @@ -AMBER 95 parameter extensions: SPC/E water, GLYCAM93, Solvents -Electrostatic 1-4 scaling factor 0.833333 -Relative dielectric constant 1.000000 -Parameters epsilon R* -Atoms -HWS 1.00800 0.00000E+00 0.00000E+00 1 1111111111 - 1 0.00000E+00 0.00000E+00 TPS000106 Berendsen et al., JPC 91, 6269-6271 (1987) -OWS 15.99940 6.50168E-01 1.77661E-01 1 1111111111 - 8 3.25084E-01 1.77661E-01 TPS000106 Berendsen et al., JPC 91, 6269-6271 (1987) -Cross -Bonds -OWS -HWS 0.10000 0.46275E+06 tps000929 Berendsen et al., JPC 91, 6269-6271 (1987) -HWS -HWS 0.16667 0.46275E+06 tps000929 Berendsen et al., JPC 91, 6269-6271 (1987) -Angles -HWS -OWS -HWS 1.91061 8.36800E+02 -Proper dihedrals -Improper dihedrals -Atom types -End -