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ff_Mg_tip4p2005.itp
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; **************************************************************************************************
; * Title of publication: "Systematic Optimization of Mg2+ Force Fields for Biomolecular *
; * Simulations with Accurate Solvation, Ion-pairing, and Water Exchange Properties *
; * in SPC/E, TIP3P-fb, TIP4P/2005, TIP4P-Ew, and TIP4P-D" *
; * Authors: Kara K. Grotz and Nadine Schwierz *
; * For implementation please cite: K. K. Grotz, N. Schwierz (tba) *
; * doi: tba *
; * *
; * Note 1: This force field for Magnesium was optimized with the >>>TIP4P/2005<<< water model (doi:10.1063/1.2121687) *
; * Note 2: Lorentz-Berthelot combination rules required *
; * Note 3: This force field was optimized to be used with Cl parameters that are optimized in the same publication *
; * Note 4: This force field was optimized to be used with paramBSC0chiOL3 parameters for RNA (amber14.ff)
; * *
; * CXY - Cl parameters *
; * mMg - MG with water exchange as in experiment *
; * nMg - MG with accellerated water exchange *
; * *
; **************************************************************************************************
[ atomtypes ]
; name at.num mass charge ptype sigma epsilon
mMg 12 24.305 2 A 0.090110 712.674442
nMg 12 24.305 2 A 0.091310 774.618078
CXY 17 35.45 -1 A 0.503464 0.042887
; all atoms from the RNA (these parameters have just been copied from paramBSC0chiOL3 for RNA (amber14.ff))
C 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
CA 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
CB 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
CI 6 12.01 0.0000 A 3.39967e-01 4.57730e-01
CP 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
CQ 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
CS 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
CT 6 12.01 0.0000 A 3.39967e-01 4.57730e-01
C4 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
C5 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
H 1 1.008 0.0000 A 1.06908e-01 6.56888e-02
HO 1 1.008 0.0000 A 0.00000e+00 0.00000e+00
H1 1 1.008 0.0000 A 2.47135e-01 6.56888e-02
H2 1 1.008 0.0000 A 2.29317e-01 6.56888e-02
HA 1 1.008 0.0000 A 2.59964e-01 6.27600e-02
H4 1 1.008 0.0000 A 2.51055e-01 6.27600e-02
H5 1 1.008 0.0000 A 2.42146e-01 6.27600e-02
NA 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
NB 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
NC 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
N2 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
N* 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
O 8 16.00 0.0000 A 2.95992e-01 8.78640e-01
O2 8 16.00 0.0000 A 2.95992e-01 8.78640e-01
OH 8 16.00 0.0000 A 3.06647e-01 8.80314e-01
OS 8 16.00 0.0000 A 3.00001e-01 7.11280e-01
P 15 30.97 0.0000 A 3.74177e-01 8.36800e-01
[ nonbond_params ]
; i j func sigma epsilon
mMg mMg 1.000 0.090110 712.674442
mMg CXY 1.000 0.471891 0.552851
mMg C 1.000 0.2469502134 4.24041767915
mMg CA 1.000 0.2469502134 4.24041767915
mMg CB 1.000 0.2469502134 4.24041767915
mMg CI 1.000 0.2469502134 4.78264627547
mMg CP 1.000 0.2469502134 4.24041767915
mMg CQ 1.000 0.2469502134 4.24041767915
mMg CS 1.000 0.2469502134 4.24041767915
mMg CT 1.000 0.2469502134 4.78264627547
mMg C4 1.000 0.2469502134 4.24041767915
mMg C5 1.000 0.2469502134 4.24041767915
mMg H 1.000 0.1131277356 1.8117957521
mMg HO 1.000 0.051741162 0.0
mMg H1 1.000 0.193646079 1.8117957521
mMg H2 1.000 0.1834149834 1.8117957521
mMg HA 1.000 0.2010124908 1.77094486475
mMg H4 1.000 0.195896943 1.77094486475
mMg H5 1.000 0.1907813952 1.77094486475
mMg NA 1.000 0.238356162 5.96188880239
mMg NB 1.000 0.238356162 5.96188880239
mMg NC 1.000 0.238356162 5.96188880239
mMg N2 1.000 0.238356162 5.96188880239
mMg N* 1.000 0.238356162 5.96188880239
mMg O 1.000 0.2216997684 6.62626893478
mMg O2 1.000 0.2216997684 6.62626893478
mMg OH 1.000 0.2278178694 6.63257817171
mMg OS 1.000 0.2240017362 5.96188880239
mMg P 1.000 0.2665935954 6.46657633683
nMg nMg 1.000 0.091310 774.618078
nMg CXY 1.000 0.472845 0.576377
nMg C 1.000 0.24464187825 4.879976078
nMg CA 1.000 0.24464187825 4.879976078
nMg CB 1.000 0.24464187825 4.879976078
nMg CI 1.000 0.24464187825 5.50398597021
nMg CP 1.000 0.24464187825 4.879976078
nMg CQ 1.000 0.24464187825 4.879976078
nMg CS 1.000 0.24464187825 4.879976078
nMg CT 1.000 0.24464187825 5.50398597021
nMg C4 1.000 0.24464187825 4.879976078
nMg C5 1.000 0.24464187825 4.879976078
nMg H 1.000 0.1124391605 2.08505873654
nMg HO 1.000 0.0517955975 0.0
nMg H1 1.000 0.19198292625 2.08505873654
nMg H2 1.000 0.18187566575 2.08505873654
nMg HA 1.000 0.1992601765 2.03804653914
nMg H4 1.000 0.19420654625 2.03804653914
nMg H5 1.000 0.189152916 2.03804653914
nMg NA 1.000 0.2361518475 6.86108702887
nMg NB 1.000 0.2361518475 6.86108702887
nMg NC 1.000 0.2361518475 6.86108702887
nMg N2 1.000 0.2361518475 6.86108702887
nMg N* 1.000 0.2361518475 6.86108702887
nMg O 1.000 0.2196970595 7.62567188774
nMg O2 1.000 0.2196970595 7.62567188774
nMg OH 1.000 0.22574110825 7.63293271147
nMg OS 1.000 0.22197116475 6.86108702887
nMg P 1.000 0.26404750075 7.44189375153