[gmx-users] constraint the dihedral angles

David spoel at xray.bmc.uu.se
Wed Aug 14 19:44:32 CEST 2002

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

More information about the gromacs.org_gmx-users mailing list