[gmx-users] Energy minimization

Oliver Konrad konrad at blubber.chemie.uni-hamburg.de
Tue Jan 8 14:37:27 CET 2002

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 ??

Thanks in advance
Oliver Konrad
Institute of physical chemistry
University of Hamburg

More information about the gromacs.org_gmx-users mailing list