[gmx-users] parameters of the Morse potential

[David van der Spoel]

On Tue, 30 Apr 2002, Nguyen Hoang Phuong wrote:

>I need the value of the parameters of the Morse potential,
>D_ij, beta_ij. I had a look at the *itp file but I could not find them.
>Can anyone tell me where can I find them? Thanks in advance.
The handbook of chemistry and physics. However, if you specify the tomorse
option in the mdp file, it will read a database of dissociation energies,
plus the default bondlengths and force constants and convert it to Morse
parameters.

Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel
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