On 5/14/12 4:38 PM, Lara Bunte wrote:
Hello
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
--
========================================
Justin A. Lemkul, Ph.D.
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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