*>>>> CHARMM22 Parameter File for Ionic Liquids <<<<<<<<<<<<<<<< *>>>>>>>>>>>>>>>>>>>>>>> June 2001 <<<<<<<<<<<<<<<<<<<<<<<<<<<<< *>>>>>>>>>>>>>> Prepared by T. I. Morrow <<<<<<<<<<<<<<<<<<<<<<< ! REMARKS ! Revision 5 -- September 2002 -- All atom forcefield ! Revision 6 -- August 2003 -- Urey-Bradley angles removed ! Revision 7 -- February 2004 -- New [bmim+] forcefield ! ! This forcefield can be used for the following ions: ! [bmim+] [PF6-] [BF4-][pyr+] [choline+] [Cl-] ! ! And the following gases: ! CO2 SPCE (water) ! BONDS ! !V(bond) = Kb(b - b0)**2 ! !Kb: kcal/mole/A**2 !b0: A ! !atom type Kb b0 ! !-- Imidazole ring bonds CME NIMD 220.000 1.4762 ! From crystal nucleosides A/G (NF) CAL1 NIMD 220.000 1.4762 ! From crystal nucleosides A/G (NF) NIMD CIM1 400.000 1.3819 ! From imidazole (NF) NIMD CIA1 400.000 1.3366 ! From imidazole (NF) CIM1 CIM1 410.000 1.3610 ! From imidazole (NF) HA CIA1 340.000 1.0779 ! From imidazole (NF) HIM1 CIM1 365.000 1.0775 ! From imidazole (NF) !-- Pyridine ring bonds NIMD CP1 483.000 1.3365 ! From OPLS-AA CP1 CP2 469.000 1.3942 ! From OPLS-AA CP2 CP3 469.000 1.3922 ! From OPLS-AA CP1 HP1 367.000 1.0873 ! From OPLS-AA CP2 HP2 367.000 1.0848 ! From OPLS-AA CP3 HP3 367.000 1.0854 ! From OPLS-AA !-- Choline bonds COH HCO 309.000 1.096 ! carbon next to -OH, for alkanes COH OAL 428.000 1.4174 ! C-OH, from methanol (CT2) COH CMY 222.500 1.5200 ! for alkanes OAL HAL 545.000 0.9650 ! OH group, from methanol CMY HMY 309.000 1.0910 ! for alkanes CMY NQT 261.000 1.5324 ! CME NQT 261.000 1.5100 ! !-- Alkyl chain bonds CME HME 309.000 1.0899 ! methyl C-H bonds CAL1 HAL1 309.0 1.0899 ! From CN8 HN7 (NF) CAL2 CAL2 222.50 1.5314 !Alkanes, sacred CAL2 CTRM 222.50 1.5301 !Alkanes, sacred CAL1 CAL2 200.0 1.5308 ! From exp CAL2 HAL2 309.0 1.0954 !Alkanes, sacred CTRM HTRM 322.0 1.0935 !alkanes !-- Additional Bonds for [Bmmim+] CIA1 C2ME 229.630 1.4873 C2ME H2ME 322.000 1.0915 !-- Anion bonds !-- Fluorinated anions P FP1 280.0 1.6458 ! From DFT Gaussian98 calculations - gas phase B3LYP/6-311+G* P FP2 280.0 1.6458 ! From DFT Gaussian98 calculations - gas phase B3LYP/6-311+G* P FP3 280.0 1.6458 ! From DFT Gaussian98 calculations - gas phase B3LYP/6-311+G* B FB 315.6 1.417 ! From DFT Gaussian98 calculations - gas phase B3LYP/6-311+G* !-- Triflate and bistriflamide CFME FME 936.4 1.350 ! for triflate and bistriflamide (J. Phys. Chem. Vol. 98 #1 p.107) CFME S 483.3 1.780 ! for triflate and bistriflamide (J. Phys. Chem. Vol. 98 #1 p.107) S OTRF 1547.7 1.470 ! for triflate and bistriflamide (J. Phys. Chem. Vol. 98 #1 p.107) !S NTRF !-- Gases O2CC O2CO 1030.00 1.160 ! From Gaussian98 !-- Water models SPCH SPCO 545.00 1.000 ! SPC/E rigid water !SPCH SPCH 0.00 1.630 ! ANGLES ! !V(angle) = Ktheta(Theta - Theta0)**2 ! !V(Urey-Bradley) = Kub(S - S0)**2 ! !Ktheta: kcal/mole/rad**2 !Theta0: degrees !Kub: kcal/mole/A**2 (Urey-Bradley) !S0: A ! !atom types Ktheta Theta0 Kub S0 ! !-- For imidazole, from imidazole alone: CAL2 CAL1 NIMD 140.0 112.34 ! k guessed, theta taken from Gaussian98 results (TIM) CME NIMD CIA1 130.0 125.78 ! k guessed, theta based on Gaussian98 results (TIM) CAL1 NIMD CIA1 130.0 125.78 ! k guessed, theta based on Gaussian98 results (TIM) CME NIMD CIM1 130.0 125.67 ! k guessed, theta based on Gaussian98 results (TIM) CAL1 NIMD CIM1 130.0 125.67 ! k guessed, theta based on Gaussian98 results (TIM) HME CME NIMD 30.0 109.41 ! k guessed, theta based on G98 (TIM) HAL1 CAL1 NIMD 30.0 109.41 ! k guessed, theta based on G98 (TIM) CIA1 NIMD CIM1 130.0 108.25 ! From imidazole (NF), modified to match G98 results (TIM) NIMD CIM1 CIM1 130.0 107.28 ! From imidazole (NF), modified to match G98 (TIM) NIMD CIA1 NIMD 130.0 109.11 ! From imidazole, modified to match G98 (TIM) NIMD CIA1 HA 25.0 125.44 ! From imidazole (NF) HIM1 CIM1 CIM1 25.0 130.74 ! From imidazole (NF) NIMD CIM1 HIM1 25.0 122.04 ! From imidazole (NF) !-- For pyridine: CP1 NIMD CP1 70.0 117.29 ! from OPLS-AA NIMD CP1 CP2 70.0 123.64 ! from OPLS-AA NIMD CP1 HP1 35.0 115.96 ! from OPLS-AA CP1 CP2 CP3 63.0 118.45 ! from OPLS-AA CP1 CP2 HP2 35.0 120.26 ! from OPLS-AA HP1 CP1 CP2 35.0 120.40 ! from OPLS-AA CP2 CP3 CP2 63.0 118.54 ! from OPLS-AA CP2 CP3 HP3 35.0 120.73 ! from OPLS-AA CP3 CP2 HP2 35.0 121.29 ! from OPLS-AA !-- For choline: HCO COH HCO 35.5 107.22 ! HCO COH OAL 45.9 111.81 ! from methanol HCO COH CMY 35.5 105.75 ! OAL COH CMY 75.7 109.39 ! from methanol COH OAL HAL 57.5 111.86 ! from methanol COH CMY HMY 26.5 110.64 ! COH CMY NQT 80.0 116.57 ! HMY CMY HMY 35.5 108.42 ! HMY CMY NQT 51.5 106.18 ! CMY NQT CME 50.0 110.69 ! CME NQT CME 50.0 108.85 ! NQT CME HME 48.0 109.00 ! !-- Alkyl chain bond angles HME CME HME 35.5 108.44 ! HAL1 CAL1 HAL1 35.5 108.44 ! HAL1 CAL1 CAL2 33.4 111.68 ! from alkanes CAL1 CAL2 HAL2 33.4 109.13 ! Theta matched to G98 (TIM) CAL1 CAL2 CAL2 58.35 111.50 ! Theta adjusted (TIM) HAL2 CAL2 HAL2 35.5 106.13 ! Theta matched to G98 (TIM) HAL2 CAL2 CAL2 26.50 108.43 ! HAL2 CAL2 CTRM 34.6 109.47 ! Alkanes, sacred, Theta adjusted (TIM) CAL2 CAL2 CTRM 58.00 112.34 ! ALLOW ALI CAL2 CTRM HTRM 34.60 111.62 ! Alkanes, sacred, Theta adjusted (TIM) HTRM CTRM HTRM 35.50 107.24 !alkane update, adm jr. 3/2/92, adjusted theta (TIM) !-- Additional Angles for [Bmmim+] C2ME CIA1 NIMD 45.80 126.23 CIA1 C2ME H2ME 33.43 111.08 H2ME C2ME H2ME 35.50 107.81 !-- Anion bond angles FP1 P FP1 25.0 180.00 !k and theta from G98 (TIM) FP2 P FP2 25.0 180.00 !k and theta from G98 (TIM) FP3 P FP3 25.0 180.00 !k and theta from G98 (TIM) FP1 P FP2 100.0 90.00 !k and theta from G98 (TIM) FP1 P FP3 100.0 90.00 !k and theta from G98 (TIM) FP2 P FP3 100.0 90.00 !k and theta from G98 (TIM) FB B FB 145.5 109.47 !k and theta from G98 (TIM)*** !-- Triflate and bistriflamide FME CFME FME 194.86 109.4712 ! for triflate and bistriflamide (J. Phys. Chem. Vol. 98 #1 p.107) OTRF S OTRF 208.25 109.4712 ! for triflate and bistriflamide (J. Phys. Chem. Vol. 98 #1 p.107) FME CFME S 262.68 109.4712 ! for triflate and bistriflamide (J. Phys. Chem. Vol. 98 #1 p.107) OTRF S CFME 210.76 109.4712 ! for triflate and bistriflamide (J. Phys. Chem. Vol. 98 #1 p.107) !-- Gases O2CO O2CC O2CO 56.00 180.00 !from EPM2 model !-- Water models SPCH SPCO SPCH 55.0 109.47 ! SPC/E rigid water DIHEDRALS ! !V(dihedral) = Kchi(1 + cos(n(chi) - delta)) ! !Kchi: kcal/mole !n: multiplicity !delta: degrees ! !atom types Kchi n delta ! !-- For imidazole, transferred from imidazole alone: CIA1 NIMD CIM1 CIM1 14.0000 2 180.00 ! From imidazole (NF) NIMD CIM1 CIM1 NIMD 14.0000 2 180.00 ! From imidazole (NF) NIMD CIA1 NIMD CIM1 14.0000 2 180.00 ! From imidazole (NF) HA CIA1 NIMD CIM1 3.0000 2 180.00 ! From imidazole (NF) HIM1 CIM1 CIM1 HIM1 2.0000 2 180.00 ! From imidazole (NF) HIM1 CIM1 NIMD CIA1 3.0000 2 180.00 ! From imidazole (NF) NIMD CIM1 CIM1 HIM1 3.0000 2 180.00 ! From imidazole (NF) NIMD CIA1 NIMD CME 0.0 2 180.00 ! NIMD CIA1 NIMD CAL1 0.0 2 180.00 ! HA CIA1 NIMD CME 0.0 2 180.00 ! HA CIA1 NIMD CAL1 0.0 2 180.00 ! HIM1 CIM1 NIMD CME 0.0 2 180.00 !NF HIM1 CIM1 NIMD CAL1 0.0 2 180.00 !NF CIM1 CIM1 NIMD CME 0.0 1 0.00 ! CIM1 CIM1 NIMD CAL1 0.0 1 0.00 ! CIA1 NIMD CME HME 0.195 2 180.00 ! CIA1 NIMD CAL1 HAL1 0.195 2 180.00 ! CIM1 NIMD CME HME 0.0 3 0.00 ! CIM1 NIMD CAL1 HAL1 0.0 3 0.00 ! CIA1 NIMD CAL1 CAL2 0.1 3 180.00 ! CIM1 NIMD CAL1 CAL2 0.2 4 0.00 ! NIMD CAL1 CAL2 CAL2 0.0 3 0.00 ! NIMD CAL1 CAL2 HAL2 0.0 3 0.00 ! !-- For pyridine: NIMD CP1 CP2 CP3 2.0000 2 0.00 ! adenine NIMD CP1 CP2 HP2 0.5000 2 180.00 ! adenineidazole (NF) CP1 CP2 CP3 CP2 3.1000 2 0.00 ! benzene CP1 CP2 CP3 HP3 4.2000 2 180.00 ! benzene CP2 CP3 CP2 HP2 4.2000 2 180.00 ! benzene CP3 CP2 CP1 HP1 4.2000 2 180.00 ! benzene HP1 CP1 CP2 HP2 2.4000 2 0.00 ! From imidazole (NF) HP2 CP2 CP3 HP3 2.4000 2 0.00 ! benzene CP2 CP1 NIMD CP1 10.0000 2 0.00 ! adenine HP1 CP1 NIMD CP1 8.5000 2 180.00 ! adenine !-- For Choline: HCO COH OAL HAL 0.3000 2 0.00 ! from ethanol CMY COH OAL HAL 1.3000 1 0.00 ! from ethanol HCO COH CMY HMY 2.5000 2 180.00 ! HCO COH CMY NQT 0.6000 2 0.00 ! OAL COH CMY HMY 0.0000 2 180.00 ! OAL COH CMY NQT 0.0000 1 0.00 ! COH CMY NQT CME 2.5000 3 180.00 ! HMY CMY NQT CME 0.0800 3 0.00 ! CMY NQT CME HME 0.0800 3 0.00 ! CME NQT CME HME 0.0800 3 0.00 ! ! -- Alkyl chain dihedral angles HAL1 CAL1 CAL2 CAL2 0.195 3 0.00 ! Alkanes HAL1 CAL1 CAL2 HAL2 0.195 3 0.00 !H-C1'-C2'-H HAL2 CAL2 CAL2 HAL2 0.195 3 0.00 !H-C1'-C2'-H CAL1 CAL2 CAL2 HAL2 0.195 3 0.00 ! Alkanes CAL1 CAL2 CAL2 CTRM 0.15 1 0.00 !Butane gauche term (TIM) HAL2 CAL2 CAL2 CTRM 0.195 3 0.00 ! Alkanes CAL2 CAL2 CTRM HTRM 0.160 3 0.00 ! Alkanes HAL2 CAL2 CTRM HTRM 0.160 3 0.00 ! Alkanes !-- Additional Dihedrals for [Bmmim+] C2ME CIA1 NIMD CIM1 3.0000 2 180.00 C2ME CIA1 NIMD CME 0.0000 2 180.00 C2ME CIA1 NIMD CAL1 0.0000 2 180.00 NIMD CIA1 C2ME H2ME 0.1950 2 180.00 ! ! !-- Anion dihedrals !-- triflate and bistriflamide FME CFME S OTRF 0.280 3 0.00 ! from CHARMM22 H-C-S-C IMPROPER ! !V(improper) = Kpsi(psi - psi0)**2 ! !Kpsi: kcal/mole/rad**2 !psi0: degrees !note that the second column of numbers (0) is ignored ! !atom types Kpsi psi0 ! !----------------------- Added for imidazole -------------------- HA NIMD NIMD CIA1 0.50 0 0.00 ! From imidazole (NF) HIM1 CIM1 NIMD CIM1 0.50 0 0.00 ! From imidazole (NF) HIM1 NIMD CIM1 CIM1 0.50 0 0.00 ! From imidazole (NF) NIMD CIM1 CIA1 CAL1 0.60 0 0.00 ! From imidazole (NF), k increased NIMD CIM1 CIA1 CME 0.60 0 0.00 ! From imidazole (NF), k increased !-- Additional Impropers for [Bmmim+] CIA1 NIMD NIMD C2ME 0.50 0 0.00 ! NONBONDED nbxmod 5 atom cdiel shift vatom vdistance vswitch - cutnb 14.0 ctofnb 12.0 ctonnb 10.0 eps 1.0 e14fac 1.0 wmin 1.5 !adm jr., 5/08/91, suggested cutoff scheme ! !V(Lennard-Jones) = Eps,i,j[(Rmin,i,j/ri,j)**12 - 2(Rmin,i,j/ri,j)**6] ! !epsilon: kcal/mole, Eps,i,j = sqrt(eps,i * eps,j) !Rmin/2: A, Rmin,i,j = Rmin/2,i + Rmin/2,j ! !atom ignored epsilon Rmin/2 ignored eps,1-4 Rmin/2,1-4 ! !-------------- for imidazole -------------- CIA1 0.000000 -0.050000 1.800000 ! From imidazole (NF) CIM1 0.000000 -0.050000 1.800000 ! From imidazole (NF) NIMD 0.000000 -0.200000 1.850000 ! From imidazole (NF) HIM1 0.000000 -0.007800 1.468000 ! From imidazole (NF) HA 0.000000 -0.046000 0.900000 ! From imidazole (NF) !--For pyridine ---------------------------- CP1 0.000000 -0.0700 1.992400 ! from OPLS-AA CP2 0.000000 -0.0700 1.992400 ! from OPLS-AA CP3 0.000000 -0.0700 1.992400 ! from OPLS-AA NPYR 0.000000 -0.1700 1.824000 ! from OPLS-AA HP1 0.000000 -0.0300 1.358000 ! from OPLS-AA HP2 0.0 -0.0300 1.35800 ! from OPLS-AA HP3 0.0 -0.0300 1.35800 ! from OPLS-AA !--For Choline COH 0.0 -0.055000 2.17500 ! propane HCO 0.0 -0.000000 1.0000 ! OAL 0.0 -0.152100 1.7700 ! from methanol HAL 0.0 -0.046000 0.2245 ! from TIP3P CMY 0.0 -0.055000 2.17500 ! propane HMY 0.0 -0.022000 1.32000 ! methane/ethane NQT 0.0 -0.200000 1.85000 !CHARMM27 nitrogen (amine) ! -- Alkyl chain atoms CME 0.0 -0.0200 2.275 ! methane/ethane HME 0.0 -0.0220 1.320 ! methane/ethane HAL1 0.0 -0.0220 1.320 ! HAL2 0.0 -0.0220 1.320 ! HTRM 0.0 -0.0220 1.320 ! CAL1 0.0 -0.0200 2.275 ! CAL2 0.0 -0.0550 2.175 ! CTRM 0.0 -0.0550 2.175 ! !-- Additional Non Bonded for [Bmmim+] C2ME 0.000000 -0.0780 2.040 ! H2ME 0.000000 -0.0240 1.340 ! !-- Anion atoms P 0.0 -0.5850 2.150 ! from CHARMM27 B 0.0 -0.0000 1.000 ! from JPCA Vol. 102, #7, p.1055-1061 FP1 0.0 -0.0900 1.700 ! from CHARMM27, similar to Potter, S.C. value FP2 0.0 -0.0900 1.700 ! from CHARMM27, similar to Potter, S.C. value FP3 0.0 -0.0900 1.700 ! from CHARMM27, similar to Potter, S.C. value FB 0.0 -0.0680 1.684 ! from JPCA Vol. 102, #7, p.1055-1061 CL 0.0 -0.1500 2.270 ! chloride from CHARMM27 !-- Triflate and bistriflamide S 0.0 -0.45000 2.000 ! CHARMM27 sulfur (methanethiol) NTRF 0.0 -0.20000 1.850 ! CHARMM27 nitrogen (amine) OTRF 0.0 -0.12000 1.700 ! CHARMM27 acetic acid carbonyl oxygen CFME 0.0 -0.10843 1.768 ! from Potter, S.C., Mol. Phys., v. 92, #5, 825-833, 1997. FME 0.0 -0.07943 1.670 ! from Potter, S.C., Mol. Phys., v. 92, #5, 825-833, 1997. !-- Gases O2CC 0.0 -0.05300 1.571 ! from TraPPE model O2CO 0.0 -0.15700 1.712 ! from TraPPE model !ARG 0.0 -0.23457 1.964 ! from Prausnitz's book p.144 !KRY 0.0 -0.32316 2.158 ! from Prausnitz's book p.144 ARG 0.0 -0.23333 1.903 ! from Panagiotopoulos (1989) KRY 0.0 -0.31980 2.024 ! from Panagiotopoulos (1989) CH4 0.0 -0.28375 2.251 ! from Prausnitz's book p.144 !-- Water SPCO 0.0 -0.15525 1.774 ! SPC/E Oxygen SPCH 0.0 -0.00000 1.000 ! SPC/E Hydrogen !-- LJ Atom Tests LJ1 0.0 -0.23837 1.911 ! HBOND CUTHB 0.5 ! If you want to do hbond analysis (only), then use ! READ PARAM APPEND CARD ! to append hbond parameters from the file: par_hbond.inp END