Hello I would like to use gromacs-4 to do a simulation of a small protein in water and in the presence of calcium carbonate. The potential I have for the calcium carbonate uses Buckingham terms for the interaction between the calcium and carbonate ions, while the protein obviously interacts through Lennard Jones terms. It is my understanding from the manual that it is not possible to mix these two interaction types and so it is not possible to do this simulation. Also when I attempted to mix lennard jones and buckingham terms in a topol.top file grompp complained.
Is there anyway around this problem? Many thanks Gareth
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