Try virtual sites constructions.
On Feb 11, 2013, at 6:01 PM, Rasoul Nasiri wrote:
Dear All,
I need to define interaction sites on the center of C-H bonds instead
of nuclei of each atom. The main reason was that non-bonding
parameters (sigma and epsilon) have been parametrized in these
Dear Erik,
Many thanks for your comment.
The situation seems to be similar to TIP4P water model where the M
site is located among the three other atoms. In my case, it's between
the two C-H atoms.
Could I ask you which parameters must be selected for these virtual sites?
The interest molecule
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