Dear users! I'm trying to make forcefield oplsaa for fullerene. I already have modified files (see it in the end of the letter), but i have a problem with torsion parameters - torsion angles are different, but atom type is the same - alkene. Length and angles were taken as an average. After pdb2gmx i have normal .gro and .top file (but with wrong parameters for torsions). during the minimization my system blows.
Could anyone give any clue about my problem? May be somebody already has right topology file for my fullerene. Thank you in advance. _________________________ *ffoplsaa.atp* opls_141B 12.01100 ; fullerene __________________________ *ffoplsaanb.itp* ; name bond_type mass charge ptype sigma epsilon opls_141B C3 6 12.01100 0.000 A 3.47000e-01 2.76470e-01 __________________________ *ffoplsaa.rtp* [ FUL ] [ atoms ] CF1 opls_141B 0.000 1 CF2 opls_141B 0.000 1 CF3 opls_141B 0.000 1 CF4 opls_141B 0.000 1 CF5 opls_141B 0.000 1 CF6 opls_141B 0.000 1 ......... CF60 opls_141B 0.000 1 [ bonds ] CF1 CF2 CF2 CF3 CF3 CF9 CF5 CF6 CF7 CF18 CF8 CF20 CF10 CF14 CF11 CF24 CF13 CF26 CF15 CF28 CF17 CF30 .................. CF19 CF21 CF21 CF31 CF23 CF32 CF25 CF34 ............. ____________ *ffoplsaabon.itp* [ bondtypes ] ; i j func b0 kb C3 C3 1 0.14200 265265.6 [ angletypes ] ; i j k func th0 cth C3 C3 C3 1 114.000 488.273 ; [ dihedraltypes ] ; i j k l func coefficients C3 C3 C3 C3 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; fullerene
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