[gmx-users] Tables with forcefield

Sai Pooja saipooja at gmail.com
Tue Sep 21 21:45:41 CEST 2010


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?


Quaerendo Invenietis-Seek and you shall discover.
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