[gmx-users] parameters of the Morse potential

David van der Spoel spoel at xray.bmc.uu.se
Tue Apr 30 21:24:50 CEST 2002

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

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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