[gmx-users] Questions about water in Gromacs

Jianhui Tian jianhuitian at gmail.com
Wed Aug 23 23:05:06 CEST 2006

Dear gmx-users:

I am now studying a reverse micelle system using Gromacs. The system is like
this: Isooctane outside, AOT reverse micelle in the center and water core
inside the reverse micelle. I didn't use standard Gromacs force field,
instead I am using a force field transferred from CHARMM following the *.itp

The problem is like this: when you run the MD, the AOT reverse micelle will
explode instead of holding there as a reverse micelle and the water core
seems to be distributed evenly in the system. I checked the force field to
make sure there is nothing wrong with it. I wonder whether the problem is
caused because water molecules are labelled as SOL in gromacs, so the water
tends to be uniformally distributed. Does the label SOL just a label or it
is really treated as solvent?

Thank you very much.

Best regards,
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