[gmx-users] Questions about water in Gromacs
jianhuitian at gmail.com
Wed Aug 23 23:05:06 CEST 2006
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.
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