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