Hi, I wanted to change the interactions between the Protein and Solvent so I tried using tables with the potential function scaled by a constant value. I wanted to use this in combination with forcefield parameters (charmm). I changed the combination rule in the forcefield.itp file from '2' to '1' since tables use C6 and C12 values. To test the system I started with default tables.
When I run grompp, it generates the .tpr file successfully but in the md simulation using mdrun, settle does not converge. It does not converge for 1 water molecule. If I go back to the combination rule '2' in the forcefield.itp file, I get a warning that using combination rule 2 with tables may generate error. With combination rule '2' and cutoff for both vanderwaals and coulombtype, i face no problem. Does this mean that one cannot use tables with forcefield parameters? Pooja -- Quaerendo Invenietis-Seek and you shall discover.
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