[gmx-users] position restraints

David van der Spoel spoel at xray.bmc.uu.se
Thu Mar 14 19:55:10 CET 2002

On Thu, 14 Mar 2002, hugo verli wrote:

>I have a doubt about position restraints. 
>First, in the posre.itp, what is the unity of the fx, fy and fz forces? J, kJ or
>something different?
kJ/mol nm^2

>Second, I want to make position restraints in minimization process. So I used:
>define = -DPOSRE
>I need to use 
>constraints = hbonds, all-bonds, h-angles or all-angles (and so I should use a
>constraint_algorithm, ok?)
>or I can use 
>constraints = none ?
The latter.

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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