On Fri, Sep 11, 2009, Ivan Gladich wrote:
> The amoeba.prm that I have attached in the previous mail comes from the
> tinker web site.
> Indeed, in amoebapro.prm there are not halide and alkali ions
> parameters for amoeba force field (that in amoeba.prm are present).
> Does already exist a file with these parameters that I can load with
> sleap (in the same way of amoebapro.prm) without any problem?
It seems that the amoeba.prm file has torsion parameters (I think with zero
force constant) that connect atoms not connected by bonds. The data
structures in sleap don't permit this. You could try to see how many of these
torsions there are, and try deleting them. Or, you could copy the ion
parameters into amoebapro.prm.
...good luck....dac
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Received on Mon Sep 14 2009 - 13:44:01 PDT
