Hi all i added new atomtype for dichloroethane (DCE) and added the corresponding parameters in the .rtp, .atp, .bon.itp, .nb.itp respectively. given below are my additions to the corresponding files respectively.
*ffoplsaa.rtp* [ DCE ] [ atoms ] CLAA opls_967 -0.2270 1 CAB opls_966 0.2270 1 CAC opls_966 0.2270 2 CLAD opls_967 -0.2270 2 [ bonds ] CLAA CAB CAB CAC CAC CLAD [ angles ] CLAA CAB CAC CAB CAC CLAD [ dihedrals ] CLAA CAB CAC CLAD *ffoplsaa.atp* opls_966 14.02700 ; CH2 for DCE opls_967 35.45300 ; CL for DCE *ffoplsaabon.itp* [bondtypes] CLAA CAB 1 0.17870 194137.6 ; CL-CH2 for DCE CAB CAC 1 0.15300 259408.0 ; CH2-CH2 for DCE CAC CLAD 1 0.17870 194137.6 ; CL-CH2 for DCE [angletypes] CLAA CAB CAC 1 108.200 368.192 ; C-C-CL for DCE CAB CAC CLAD 1 108.200 368.192 ; C-C-CL for DCE [dihedraltypes] CLAA CAB CAC CLAD 3 20.76096 -0.4184 27.011904 0.00000 0.00000 0.00000 ; for DCE *ffoplsaanb.itp* opls_966 CAB 6 14.02700 0.227 A 3.98000e-01 4.76976e-01 ; CH2 of DCE opls_967 CLAA 17 35.45300 -0.227 A 3.16000e-01 0.20920e+01 ; Cl of DCE *dce.pdb* HETATM 1 CLAA DCE 1 6.300 -2.280 1.360 1.00 20.00 CL HETATM 2 CAB DCE 1 5.060 -3.540 1.500 1.00 20.00 C HETATM 3 CAC DCE 1 4.320 -3.740 0.170 1.00 20.00 C HETATM 4 CLAD DCE 1 3.270 -2.350 -0.210 1.00 20.00 CL After adding all this, when i run grompp i get the error as *fatal error Unknown bond_atomtype CLAA*. can any one tell me why this happens?. Regards Vinoth
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