[gmx-users] The way how to restrict atoms in gromacs
Mark.Abraham at anu.edu.au
Fri Apr 17 01:58:35 CEST 2009
He, Yang wrote:
> Hi all users,
> I have used the position_restraints to restrict some atoms' activity but always it shows that Segmentation fault (core dumped).
It's 99% likely that this is not all that is going on - you have to read
the end of the .log file and the standard output/error to diagnose what
is going wrong. A segmentation fault is just a general expression that
the software encountered an invalid memory reference - it can't help
someone diagnose the cause. GROMACS almost always gives a real
diagnostic message before doing so.
> I can not fix this problem after trying many methods and hence, I just wonder whether there are some other ways to restrict the atoms' movement in the gromacs.
There many sorts of restraints, there are freeze groups and there are
constraints. Have a look in the manual.
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