fix neb

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1

Hi,

I was wondering if anyone has tried tweaking the fix NEB code to allow for user defined interpolated replicas, as the linear interpolation may not work for all cases. My current requirement is to use it to study rotational barriers where I would expect a molecule to rotate from one configuration to another and linear interpolation might begin with configurations involving instances where the molecule is flipped inside out to get from the initial to final configuration.

Thanks,
Anirban

2

nope - no one has added such an option that I'm aware.
If you do it with a nice interface (options in the neb command)
we'd be happy to add it to the distro.

Steve