On Mon, Oct 17, 2016, Meiting Wang wrote:
> I want to modify the vdW parameters of some atom types in the prmtop
> file. When I reproduce the prmtop file, I don not know how to
> calculate the data list in the array of NONBONDED_PARM_INDEX.
First, the "changeLJPair" command in parmed is designed to allow you do to
things like this without needing to know the details of the underlying data
structure.
But second, the NONBOND_PARM_INDEX values are in the prmtop section with the
same name. Look for %FLAG NONBONDED_PARM_INDEX in your prmtop file.
...hope this helps....dac
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Received on Mon Oct 17 2016 - 10:00:03 PDT
