[gmx-users] constraint the dihedral angles

[David]

On Wed, 2002-08-14 at 17:57, Nguyen Hoang Phuong wrote:
> 
> Dear All,
> 
> is there any simple method designed to constraint the dihedral angles in
> GROMACS? Thanks in advance for any suggestion.

You can restrain with a hramonic potential (i.e. use impropers instead
of propers).

To constrain you would have to constrain angles and bondlengths too of
course. Basically you'd have to add the i-l to the list of constraints.
lINCS will probably not work, while SHAKE will converge slowly only,
unless you set the tolerance low.

-- 
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
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++