Dear all,<br>I have "Atomype HW not found" error when I use gromos43a1 in water at the end of grompp.<br>However there is no error if I just change the forcefield to oplsaa.<br>My topology file follows.<br><br>Any suggestions?<br>
<br>trevor<br><br>; Include forcefield parameters<br>#include "gromos43a1.ff/forcefield.itp"<br><br>[ moleculetype ]<br>; Name nrexcl<br>Protein_chain_A 3<br><br>[ atoms ]<br>; nr type resnr residue atom cgnr charge mass typeB chargeB massB<br>
; residue 4 CYS rtp CYS2 q +1.0<br> 1 NL 4 CYS N 1 0.129 14.0067 ; qtot 0.129<br> 2 H 4 CYS H1 1 0.248 1.008 ; qtot 0.377<br> 3 H 4 CYS H2 1 0.248 1.008 ; qtot 0.625<br>
4 H 4 CYS H3 1 0.248 1.008 ; qtot 0.873<br> 5 CH1 4 CYS CA 2 0.127 13.019 ; qtot 1<br> 6 CH2 4 CYS CB 2 0 14.027 ; qtot 1<br>
7 S 4 CYS SG 2 0 32.06 ; qtot 1<br> 8 C 4 CYS C 3 0.38 12.011 ; qtot 1.38<br> 9 O 4 CYS O 3 -0.38 15.9994 ; qtot 1<br>
; residue 5 ILE rtp ILE q 0.0<br> 10 N 5 ILE N 4 -0.28 14.0067 ; qtot 0.72<br> 11 H 5 ILE H 4 0.28 1.008 ; qtot 1<br><br>.<br>.<br>.<br>
.<br>..<br>; Include Position restraint file<br>#ifdef POSRES<br>#include "posre.itp"<br>#endif<br><br>; Include water topology<br>#include "gromos43a1.ff/tip3p.itp"<br><br>#ifdef POSRES_WATER<br>; Position restraint for each water oxygen<br>
[ position_restraints ]<br>; i funct fcx fcy fcz<br> 1 1 1000 1000 1000<br>#endif<br><br>; Include topology for ions<br>#include "gromos43a1.ff/ions.itp"<br><br>[ system ]<br>
; Name<br>OMEGA-AGA-IVB in water<br><br>[ molecules ]<br>; Compound #mols<br>Protein_chain_A 1<br>SOL 3177<br>