This community is mostly focused on other things. If you have solid
silica under a non-native (to Gromacs) forcefield and all the bonded
parameters have been copied correctly, there may be issues with your
partial charges, LJ parameters, and mixing rules. Also make sure your
original forcefield uses the same approach to neighbor searching as
Gromacs does. Also to my knowledge, very few solid-state potentials use
the childish 1-4 pair interaction.
Alex
On 6/28/2017 11:49 AM, Diez Fernandez, Amanda wrote:
Hi,
I converted the InterfaceFF silica parameters to use in Gromacs (and to be
compatible with the AMBER forcefield) and have gotten some problems, namely I
am getting a slightly bigger equilibrium bond length than I should.
I was wondering if there were other Gromacs users out there that have used
InterfaceFF silica parameters in Gromacs.
Many thanks,
Amanda
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