[gmx-users] Energy minimization

David van der Spoel spoel at xray.bmc.uu.se
Tue Jan 8 13:44:29 CET 2002

On Tue, 8 Jan 2002, Oliver Konrad wrote:

>Dear gmx-users,
>I´m an absolute beginner in the field of MD and especially gromacs.
>I´ve tried an energy minimization of the spc216.top file from the gromacs 3.0.5 
>package with the steep integrator. In step 36 I got always the error message
>"Water molecule starting at atom 451 can not be settled!"
>Do I have to modify the spc216.top file ??y
yes you want to use a flexible model instead.
change the topology to include "flexspc.itp"

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