[gmx-users] distance and energy measure

[David van der Spoel]

On Mon, 7 Jan 2002, hugo verli wrote:

>Is there any command in gromacs to measure the average and/or variation 
>distance between two atoms in a molecular dynamics trajectory? And about the 
g_mindist

>interaction energy between a inhibitor and the enzyme? In this last case, is 
>there any way to measure the interaction energy between the ligand and each 
>aminoacid residue?
You can define energy groups (mdp file/ndx file) and then the interaction 
energy between all groups is stored in the energy file.

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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