[ defaults ] ; nbft cr gp fLJ fQQ 1 3 yes 1 1 [ atomtypes ] ; at m q pt V W Na+ 22.98977000000000 1.000 A 0.189744 6.724270 O 26.51056525660896 -0.500 A 0.3000 0.7112584 T2 22.79841737169552 0.000 A 0.0000 0.0000000 CH2A 0.000000000000000 0.250 V 0.3800 0.4937137 CH2B 0.000000000000000 0.000 V 0.3905 0.4937137 I- 126.9045000000000 -1.000 A 0.5400 0.2928800 [ moleculetype ] ; Name nrexcl Na+ 1 [ atoms ] ; nr type resnr resid atom cgnr charge mass 1 Na+ 1 Na+ Na+ 1 1.000 #ifdef POSRES #include "posre_Na+.itp" #endif [ moleculetype ] ; Name nrexcl THF 3 [ atoms ] ; nr type resnr resid atom cgnr charge mass 1 O 1 THF O1 1 -0.500 2 CH2A 1 THF CA1 1 0.250 3 CH2A 1 THF CA2 1 0.250 4 CH2B 1 THF CB1 1 0.000 5 CH2B 1 THF CB2 1 0.000 6 T2 1 THF T21 1 0.000 7 T2 1 THF T22 1 0.000 [ constraints] ; ai aj funct c0 c1 1 6 1 0.2184048538518238 1 7 1 0.2184048538518238 6 7 1 0.2183193593425659 [ virtual_sites3 ] ; Site from funct a b 2 1 6 7 1 0.7438730952158359 -0.3213938637031660 3 1 6 7 1 -0.3213938637031660 0.7438730952158359 4 1 6 7 1 0.9516115829366237 0.2512330161413899 5 1 6 7 1 0.2512330161413898 0.9516115829366238 [ exclusions ] 1 2 3 4 5 6 7 2 1 3 4 5 6 7 3 1 2 4 5 6 7 4 1 2 3 5 6 7 5 1 2 3 4 6 7 6 1 2 3 4 5 7 7 1 2 3 4 5 6 [ moleculetype ] ; Name nrexcl I- 1 [ atoms ] ; nr type resnr resid atom cgnr charge mass 1 I- 1 I- I- 1 -1.000