D2O SPC/E

Hi,

I am trying to run MD with SPC/E for D2O. If it is possible,

what needs to be changed on the input files from a standard

H2O run, apart from the ‘H’ atomic mass?.

Thanks a lot,
Adriano

As it is MD, it would logically to think that bond coefficient

must change due to the nature of H isotope. Likely, angle coeff. is not

affected drastically. Last, I am not sure about pair coefficients.

As it is MD, it would logically to think that bond coefficient
must change due to the nature of H isotope. Likely, angle coeff. is not
affected drastically. Last, I am not sure about pair coefficients.

​sorry, i cannot quite agree with this kind of logic.
aren't interactions between atoms determined by *electrons* and not atom
cores, and especially not the number of neutrons in them?
furthermore, SPC/E is a rigid water model, so there are no bond/angle force
constants involved in the first place.

​regardless, there are likely *plenty* of studies on isotope effects in
(bulk) water in the published literature from the last 20-30 years, it
should be extremely easy to look up what people have done ​for this case
and what is considered sufficiently detailed and accurate.

axel.