[gmx-users] Format of a Topology File When Using Amber FF inGromacs

David van der Spoel spoel at xray.bmc.uu.se
Tue Jun 19 09:51:42 CEST 2007

한상화 wrote:
> Thank you for the comment.
> Any comment on the missing [ angles ] in ffamber03.rtp which is included in
> ffG43a1.rtp?
> May I leave it out when I define a new residue in ffamber03.rtp?

grompp will warn you when there are parameters missing. you will have to
make sure it uses the right ones
of course. For all that matters gromos is the exception among force
fields and you should rather compare
to OPLS.

David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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