[gmx-users] Energy minimization
konrad at blubber.chemie.uni-hamburg.de
Tue Jan 8 14:37:27 CET 2002
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
Institute of physical chemistry
University of Hamburg
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