On Wed, Jan 05, 2005, Ilyas Yildirim wrote:
> For atom: .R<C 14>.A<DH1 31> Could not find type: DU
> For atom: .R<C 14>.A<DH2 32> Could not find type: DU
> Parameter file was not saved.
> --------------------------------------------------------------------
> Does that mean that there is no dummy atom type defined in leaprc.ff99?
yes.
> If not, how should I define it? Creating an frcmod file?
yes.
We are hoping to get a detailed tutorial out soon. Until then, you
will have to do some experimenting to see how dummy atoms work in free energy
calculations.
....dac
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Wed Jan 12 2005 - 06:53:00 PST
