[gmx-users] Atom Types in ffbonded.itp
Justin A. Lemkul
jalemkul at vt.edu
Mon May 14 22:45:33 CEST 2012
On 5/14/12 4:38 PM, Lara Bunte wrote:
> I want to write my parameters in the ffbonded.itp file in the CHARMM27 force
> field folder. I wrote my atom types in this file. This atom types are defined
> by me in atomtypes.dat
There is no atomtypes.dat that is read by any Gromacs program, and atomtypes.atp
is not relevant here.
> grompp gives me an error
> Fatal error: Unknown bond_atomtype
> for all my atom types. Do I have to declare that atom types somewhere else
> than in atomtypes.dat?
All atom types need to be present in ffnonbonded.itp, with their parameters
defined there. The atom types present in ffnonbonded.itp can then be used in
bonded interactions defined in ffbonded.itp.
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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