!========================================================================= ! CHARMM parameters for SAM, F- !========================================================================= !BONDS !------------------------------------------------------------------------- CN8B S 240.000 1.858 !hms: r0 from QM(aq) !------------------------------------------------------------------------- !ANGLES S CN8B CN7 58.000 114.5 ! sahc CN8B S CT2 34.000 100.0 !hms: theta0 from QM(aq) S CN8B HN8 46.100 111.3 ! sahc CT3 S CN8B 34.0 103.0 !hms K from CT2-S-CT3; theta0 from QM(aq) !------------------------------------------------------------------------- !DIHEDRALS CN8B S CT2 CT2 0.2400 1 180.0 !sahc, nilesh, from ALOW ALI SUL ION CN7 CN8B S CT2 0.2 1 120.0 !sahc, nilesh, from bet C4'-C5'-O5'-P, adm jr. ON6B CN7 CN8B S 3.4 1 180.0 !sahc, nilesh, from gam, RNA CN7 CN7 CN8B S 0.20 4 180.0 !sahc, nilesh, from gam adm jr. CN7 CN7 CN8B S 0.80 3 180.0 !sahc, nilesh, from gam C3'-C4'-C5'-O5' CN7 CN7 CN8B S 0.40 2 0.0 !sahc, nilesh, from gam CN7 CN7 CN8B S 2.50 1 180.0 !sahc, nilesh, from gam HN7 CN7 CN8B S 0.195 3 0.0 !sahc, nilesh, from gam H-C4'-C5'-O5' CT2 S CN8B HN8 0.28 3 0.0 !sahc, nilesh, from ALLOW ALI SUL ION HA CT2 S CN8B 0.28 3 0.0 !sahc, nilesh, from ALLOW ALI SUL ION HA CT3 S CN8B 0.28 3 0.0 !hms from HA-CT3-S-CT2 CT3 S CN8B HN8 0.28 3 0.0 !hms from CT3-S-CT2-HA CT3 S CN8B CN7 0.24 1 180.0 !hms from CT3-S-CT2-CT2 CT3 S CN8B CN7 0.37 3 0.0 !hms !------------------------------------------------------------------------- !NONBONDED FLA 0.0 -0.090 1.81 ! fluoride ! from B. Roux via P. Jordan, dG= -111.8 kcal/mol