On 21/09/10 20:45, Sai Pooja wrote:
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.
I use combination rule 1; but I also define all tabulated interactions
for all possible *pairs* under the [ nonbond_params ] section, so the
combination rule actually doesn't matter much.
Does this mean that one cannot use tables with forcefield parameters?
I am not sure of understanding with question -can you clarify?
Massimo
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