[gmx-users] help on converting charmm/cgenff parameters to gromacs
Mark.Abraham at anu.edu.au
Thu Apr 7 14:22:12 CEST 2011
On 7/04/2011 9:38 PM, Peter C. Lai wrote:
> Ok here's a minor? problem I'm having with dihedrals.
> Apparently grompp won't read H-H dihedrals such as:
> HGA2 CG321 CG321 HGA2 9 0.00 0.92048 3 ;LIPID alkane
> HGA2 CG321 CG331 HGA3 9 0.00 0.66944 3 ;PROT rotation barrier in ethane
> (the lipid equiv would be: HAL2 CTL2 CTL2 HAL2)
> it only seems to work if I use
> X CG321 CG321 X
> but that always seems a bit too broadspectrum...
> I'm not using heavy H or anything, just a normal pdb2gmx and normal grompp
> but it complains about the H-H dihedrals as "No default Proper Dih. types"...
> Any ideas?
So the relevant hydrogen atoms do not have type HGA2 or HGA3, or you're
not using the right files. Perhaps the error message says what line of
the .itp is causing problems...
More information about the gromacs.org_gmx-users