; Parameters for the lipid head group specific atom types: ; OML for phosphate oxygens ; CH3L for choline methyls ; OML and CH3L are identical to the GROMOS atom types OM and CH3 respectively. ; Thier specificity is with the LJ C12 of OM: OML uses type 3 C12 of OM for the OML-CH3 interaction ; This file is just an add-on to ffG53a6.itp ; Poger D, van Gunsteren WF & Mark AE (2009) J Comput Chem (DOI: 10.1002/jcc.21396) [ atomtypes ] ;name mass charge ptype c6 c12 OML 0.000 0.000 A 0.0022619536 7.4149321e-07 CH3L 0.000 0.000 A 0.0096138025 2.6646244e-05 [ nonbond_params ] ; i j func c6 c12 OML O 1 0.0022619536 8.611e-07 ; OML-OM interaction is identical to OM-OM interaction OML OM 1 0.0022619536 7.4149321e-07 OML OA 1 0.0022619536 2.258907e-06 OML OE 1 0.0022619536 9.4721e-07 OML OW 1 0.0024331696 2.987943e-06 OML N 1 0.0023475616 3.577063e-06 OML NT 1 0.0023475616 4.14225e-06 OML NL 1 0.0023475616 9.412624e-06 OML NR 1 0.0023475616 3.389281e-06 OML NZ 1 0.0023475616 6.590064e-06 OML NE 1 0.0023475616 6.086912e-06 OML C 1 0.0023009528 1.9133642e-06 OML CH0 1 0.0023285376 1.2339563e-05 OML CH1 1 0.003704924 8.481835e-06 OML CH2 1 0.0041101352 5.0184908e-06 OML CH3 1 0.004663258 4.4449982e-06 ; For the CH3L-OML interactions, C12 of OML is type 3! OML CH3L 1 0.004663258 1.5837016e-05 OML CH4 1 0.005459888 5.0477682e-06 OML CH2r 1 0.0040730384 4.5612467e-06 OML CR1 1 0.00353133 3.3479568e-06 OML HC 1 0.000437552 1.059153e-07 OML H 1 0 0 OML DUM 1 0 0 OML S 1 0.0047521952 3.1137376e-06 OML CU1+ 1 0.000972602 6.903e-07 OML CU2+ 1 0.000972602 1.2551188e-06 OML FE 1 0 0 OML ZN2+ 1 0.000972602 2.9808688e-07 OML MG2+ 1 0.0003842848 1.7910984e-07 OML CA2+ 1 0.001507652 2.1650876e-06 OML P 1 0.005773784 1.4453348e-05 OML AR 1 0.003764374 2.7021318e-06 OML F 1 0.0016322592 7.5105142e-07 OML CL 1 0.0044525672 3.3677621e-06 OML BR 1 0.007909228 6.9680212e-06 OML CMet 1 0.0044806276 3.78884e-06 OML OMet 1 0.0022619536 2.807525e-06 OML NA+ 1 0.00040373684 4.4486e-07 OML CL- 1 0.0055883 8.903774e-06 OML CChl 1 0.0024394475 1.7359776e-06 OML CLChl 1 0.004334666 3.1947671e-06 OML HChl 1 0.0002920184 5.6465771e-08 OML SDmso 1 0.0048877412 3.9925763e-06 OML CDmso 1 0.004663258 4.4449982e-06 OML ODmso 1 0.0022663291 7.4645315e-07 OML CCl4 1 0.0024394475 2.3738805e-06 OML CLCl4 1 0.0041472796 3.0768825e-06 OML FTFE 1 0.0016322592 8.611e-07 OML CTFE 1 0.0023009528 1.5818407e-06 OML CHTFE 1 0.0040088324 4.3718047e-06 OML OTFE 1 0.0022619536 1.0565697e-06 OML CUrea 1 0.0033247294 3.174359e-06 OML OUrea 1 0.0023123672 1.085761e-06 OML NUrea 1 0.0027538667 3.6593557e-06 OML SI 1 0.005773784 1.4453348e-05 CH3L O 1 0.004663258 5.162e-06 CH3L OM 1 0.004663258 4.4449982e-06 ; CH3L-OML is already defined CH3L OA 1 0.004663258 5.6782e-06 CH3L OE 1 0.004663258 5.6782e-06 CH3L OW 1 0.005016238 8.377926e-06 CH3L N 1 0.004839748 7.861726e-06 CH3L NT 1 0.004839748 7.861726e-06 CH3L NL 1 0.004839748 7.861726e-06 CH3L NR 1 0.004839748 7.861726e-06 CH3L NZ 1 0.004839748 7.861726e-06 CH3L NE 1 0.004839748 7.861726e-06 CH3L C 1 0.004743659 1.1469964e-05 CH3L CH0 1 0.004800528 7.397146e-05 CH3L CH1 1 0.007638095 5.08457e-05 CH3L CH2 1 0.008473481 3.0084136e-05 ; CH3L-CH3 interaction is identical to CH3-CH3 interaction CH3L CH3 1 0.0096138025 2.6646244e-05 CH3L CH4 1 0.01125614 3.0259644e-05 CH3L CH2r 1 0.008397002 2.7343114e-05 CH3L CR1 1 0.0072802125 2.0069856e-05 CH3L HC 1 0.00090206 6.34926e-07 CH3L H 1 0 0 CH3L DUM 1 0 0 CH3L S 1 0.009797156 1.8665792e-05 CH3L CU1+ 1 0.0020051225 3.6954758e-07 CH3L CU2+ 1 0.0020051225 3.6954758e-07 CH3L FE 1 0 0 CH3L ZN2+ 1 0.0020051225 5.0153992e-07 CH3L MG2+ 1 0.000792244 3.0135756e-07 CH3L CA2+ 1 0.003108185 3.6428234e-06 CH3L P 1 0.01190327 2.4318182e-05 CH3L AR 1 0.0077606575 1.6198356e-05 CH3L F 1 0.003365076 4.5022964e-06 CH3L CL 1 0.009179441 2.0188582e-05 CH3L BR 1 0.016305715 4.1770904e-05 CH3L CMet 1 0.0092372905 2.27128e-05 CH3L OMet 1 0.004663258 7.87205e-06 CH3L NA+ 1 0.00083234645 7.4849e-07 CH3L CL- 1 0.011520875 5.337508e-05 CH3L CChl 1 0.0050291806 1.0406592e-05 CH3L CLChl 1 0.0089363751 1.9151536e-05 CH3L HChl 1 0.000602027 3.3849299e-07 CH3L SDmso 1 0.010076599 2.3934129e-05 CH3L CDmso 1 0.0096138025 2.6646244e-05 CH3L ODmso 1 0.0046722786 4.4747313e-06 CH3L CCl4 1 0.0050291806 1.4230602e-05 CH3L CLCl4 1 0.008550058 1.8444858e-05 CH3L FTFE 1 0.003365076 5.162e-06 CH3L CTFE 1 0.004743659 9.482594e-06 CH3L CHTFE 1 0.0082646345 2.6207474e-05 CH3L OTFE 1 0.004663258 6.333774e-06 CH3L CUrea 1 0.0068542833 1.9029197e-05 CH3L OUrea 1 0.004767191 6.5087658e-06 CH3L NUrea 1 0.0056773891 1.0260507e-05 CH3L SI 1 0.01190327 2.4318182e-05 [ pairtypes ] ; i j func c6 c12 OML O 1 0.0022619536 7.4149321e-07 ; OML-OM and OML-OML are identical to OM-OM OML OM 1 0.0022619536 7.4149321e-07 OML OML 1 0.0022619536 7.4149321e-07 OML OA 1 0.0022619536 9.687375e-07 OML OE 1 0.0022619536 9.687375e-07 OML OW 1 0.0024331696 1.3975653e-06 OML N 1 0.0023475616 1.1202911e-06 OML NT 1 0.0023475616 1.1202911e-06 OML NL 1 0.0023475616 1.1202911e-06 OML NR 1 0.0023475616 1.1202911e-06 OML NZ 1 0.0023475616 1.1202911e-06 OML NE 1 0.0023475616 1.1202911e-06 OML C 1 0.0023009528 1.5818407e-06 OML CH0 1 0.0023009528 1.5818407e-06 OML CH1 1 0.0025663376 1.6645063e-06 OML CH2 1 0.0032687988 1.8751283e-06 OML CH3 1 0.0039370168 2.1146739e-06 ; OML-CH3L is identical to OM-CH3 OML CH3L 1 0.0039370168 2.1146739e-06 OML CH4 1 0.005459888 5.0477682e-06 OML CH2r 1 0.0032687988 1.8751283e-06 OML CR1 1 0.003536086 2.4851346e-06 OML HC 1 0.000437552 1.059153e-07 OML H 1 0 0 OML DUM 1 0 0 OML S 1 0.0047521952 3.1137376e-06 OML CU1+ 1 0.000972602 6.1646149e-08 OML CU2+ 1 0.000972602 6.1646149e-08 OML FE 1 0 0 OML ZN2+ 1 0.000972602 8.3664476e-08 OML MG2+ 1 0.0003842848 5.0271018e-08 OML CA2+ 1 0.001507652 6.0767827e-07 OML P 1 0.005773784 4.0566421e-06 OML AR 1 0.003764374 2.7021318e-06 OML F 1 0.0016322592 7.5105142e-07 OML CL 1 0.0044525672 3.3677621e-06 OML BR 1 0.007909228 6.9680212e-06 OML CMet 1 0.0044806276 3.78884e-06 OML OMet 1 0.0022619536 1.3131775e-06 OML NA+ 1 0.00040373684 1.248595e-07 OML CL- 1 0.0055883 8.903774e-06 OML CChl 1 0.0024394475 1.7359776e-06 OML CLChl 1 0.004334666 3.1947671e-06 OML HChl 1 0.0002920184 5.6465771e-08 OML SDmso 1 0.0048877412 3.9925763e-06 OML CDmso 1 0.004663258 4.4449982e-06 OML ODmso 1 0.0022663291 7.4645315e-07 OML CCl4 1 0.0024394475 2.3738805e-06 OML CLCl4 1 0.0041472796 3.0768825e-06 OML FTFE 1 0.0016322592 8.611e-07 OML CTFE 1 0.0023009528 1.5818407e-06 OML CHTFE 1 0.0040088324 4.3718047e-06 OML OTFE 1 0.0022619536 1.0565697e-06 OML CUrea 1 0.0033247294 3.174359e-06 OML OUrea 1 0.0023123672 1.085761e-06 OML NUrea 1 0.0027538667 1.7116085e-06 OML SI 1 0.005773784 4.0566421e-06 CH3L O 1 0.0039370168 2.1146739e-06 CH3L OM 1 0.0039370168 2.1146739e-06 CH3L OA 1 0.0039370168 2.7627548e-06 CH3L OE 1 0.0039370168 2.7627548e-06 CH3L OW 1 0.0042350248 3.9857342e-06 CH3L N 1 0.0040860208 3.1949724e-06 CH3L NT 1 0.0040860208 3.1949724e-06 CH3L NL 1 0.0040860208 3.1949724e-06 CH3L NR 1 0.0040860208 3.1949724e-06 CH3L NZ 1 0.0040860208 3.1949724e-06 CH3L NE 1 0.0040860208 3.1949724e-06 CH3L C 1 0.0040048964 4.5112715e-06 CH3L CH0 1 0.0040048964 4.5112715e-06 CH3L CH1 1 0.0044668088 4.7470266e-06 CH3L CH2 1 0.0056894694 5.347702e-06 CH3L CH3 1 0.0068525284 6.0308652e-06 ; CH3L-CH3L is identical to CH3(L)-CH3 CH3L CH3L 1 0.0068525284 6.0308652e-06 CH3L CH4 1 0.009503144 1.4395794e-05 CH3L CH2r 1 0.0056894694 5.347702e-06 CH3L CR1 1 0.006154693 7.0873869e-06 CH3L HC 1 0.000761576 3.0206119e-07 CH3L H 1 0 0 CH3L DUM 1 0 0 CH3L S 1 0.0082713776 8.8801077e-06 CH3L CU1+ 1 0.001692851 1.7580943e-07 CH3L CU2+ 1 0.001692851 1.7580943e-07 CH3L FE 1 0 0 CH3L ZN2+ 1 0.001692851 2.3860378e-07 CH3L MG2+ 1 0.0006688624 1.4336855e-07 CH3L CA2+ 1 0.002624126 1.7330454e-06 CH3L P 1 0.010049492 1.1569189e-05 CH3L AR 1 0.006552037 7.7062439e-06 CH3L F 1 0.0028410096 2.1419331e-06 CH3L CL 1 0.0077498636 9.6045634e-06 CH3L BR 1 0.013766314 1.9872188e-05 CH3L CMet 1 0.0077987038 1.0805441e-05 CH3L OMet 1 0.0039370168 3.7450676e-06 CH3L NA+ 1 0.00070271942 3.5608839e-07 CH3L CL- 1 0.00972665 2.5392786e-05 CH3L CChl 1 0.0042459518 4.9508565e-06 CH3L CLChl 1 0.007544652 9.1111968e-06 CH3L HChl 1 0.0005082692 1.6103545e-07 CH3L SDmso 1 0.0085073006 1.1386479e-05 CH3L CDmso 1 0.008116579 1.2676747e-05 CH3L ODmso 1 0.0039446326 2.1288192e-06 CH3L CCl4 1 0.0042459518 6.7700998e-06 CH3L CLCl4 1 0.0072184988 8.7750002e-06 CH3L FTFE 1 0.0028410096 2.455782e-06 CH3L CTFE 1 0.0040048964 4.5112715e-06 CH3L CHTFE 1 0.0069775262 1.2468005e-05 CH3L OTFE 1 0.0039370168 3.0132445e-06 CH3L CUrea 1 0.0057868187 9.0529948e-06 CH3L OUrea 1 0.0040247636 3.0964955e-06 CH3L NUrea 1 0.0047932103 4.8813579e-06 CH3L SI 1 0.010049492 1.1569189e-05