Hi all<br><br>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.<br>
<br><b>ffoplsaa.rtp</b><br><br>[ DCE ]<br> [ atoms ]<br> CLAA opls_967 -0.2270 1<br> CAB opls_966 0.2270 1<br> CAC opls_966 0.2270 2<br> CLAD opls_967 -0.2270 2<br><br>[ bonds ]<br> CLAA CAB<br> CAB CAC<br>
CAC CLAD<br>
<br>[ angles ]<br> CLAA CAB CAC<br> CAB CAC CLAD<br><br>[ dihedrals ]<br> CLAA CAB CAC CLAD<br><br><b>ffoplsaa.atp</b><br><br> opls_966 14.02700 ; CH2 for DCE<br> opls_967 35.45300 ; CL for DCE<br>
<br><b>ffoplsaabon.itp</b><br><br>[bondtypes]<br>CLAA CAB 1 0.17870 194137.6 ; CL-CH2 for DCE<br>CAB CAC 1 0.15300 259408.0 ; CH2-CH2 for DCE<br>CAC CLAD 1 0.17870 194137.6 ; CL-CH2 for DCE<br>
<br>[angletypes]<br>CLAA CAB CAC 1 108.200 368.192 ; C-C-CL for DCE<br>CAB CAC CLAD 1 108.200 368.192 ; C-C-CL for DCE<br><br>[dihedraltypes]<br>CLAA CAB CAC CLAD 3 20.76096 -0.4184 27.011904 0.00000 0.00000 0.00000 ; for DCE<br>
<br><b>ffoplsaanb.itp</b><br><br>opls_966 CAB 6 14.02700 0.227 A 3.98000e-01 4.76976e-01 ; CH2 of DCE<br>opls_967 CLAA 17 35.45300 -0.227 A 3.16000e-01 0.20920e+01 ; Cl of DCE<br><br>
<b>dce.pdb</b><br><br>HETATM 1 CLAA DCE 1 6.300 -2.280 1.360 1.00 20.00 CL<br>HETATM 2 CAB DCE 1 5.060 -3.540 1.500 1.00 20.00 C<br>HETATM 3 CAC DCE 1 4.320 -3.740 0.170 1.00 20.00 C<br>
HETATM 4 CLAD DCE 1 3.270 -2.350 -0.210 1.00 20.00 CL<br><br>After adding all this, when i run grompp i get the error as <b>fatal error Unknown bond_atomtype CLAA</b>.
can any one tell me why this happens?.<br>
<br>Regards<br>Vinoth