[gmx-users] Constrain, ensemble.

David van der Spoel spoel at xray.bmc.uu.se
Mon Apr 29 22:37:46 CEST 2002

On Mon, 29 Apr 2002, Nguyen Hoang Phuong wrote:

>thank you very much. Now I would like to constrain all bonds of my
>molecule except the bond C-N. It means I also have to edit the routine
>make_shake? Thanks.
If it's just one simulation you could also edit the topology file: change
all bonds (except one) to constraints by changing the header [ bonds ] to
[ constraints ]

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