[gmx-users] partial charge distribution

Manik Mayur manik.mayur at gmail.com
Thu Dec 25 10:12:21 CET 2008


I have a system (a slit type nanopore) in which I have 4 wall layers. I
would like to distribute partial charges on the first wall layer (the layer
in contact with the fluid). The wall layers are made of Si atoms. I tried to
change ffG43a1nb.itp (& ffG43a1.atp) by adding a new atom with
characteristics of Si and with the required partial charge, but saw that
even for the ions the charge mentioned there is 0. So, my questions are-
1) Where is the charge information stored?
2) Will adding a new atom in the ff*tp files won't break anything and I
should proceed with that? Any other suggestion is also welcomed.

Merry christmas,

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