[gmx-users] help on converting charmm/cgenff parameters to gromacs
Peter C. Lai
pcl at uab.edu
Thu Apr 7 13:38:13 CEST 2011
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"...
Peter C. Lai | University of Alabama-Birmingham
Programmer/Analyst | BEC 257
Genetics, Div. of Research | 1150 10th Avenue South
pcl at uab.edu | Birmingham AL 35294-4461
(205) 690-0808 |
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