Semi empirical methods for liquid water slab
igla... at gmail.com
Sun Aug 12 14:32:56 CEST 2018
Dear CP2K users
I would like to have our opinions about semi-emepirical methods for
simulation of a small liquid water slab in CP2K.
I come across a recent review
suggesting that “*SCP-NDDO method…improves the polarization ofPM3 and also
includes a post-SCF dispersion contribution. The performance of the model
for water is satisfactory for both bulk water and also the air/water
interface under ambient conditions.*”
>From two e-mail threads from this group dated back in 2013 and 2014
it seems that semi empirical methods are still far from be optimal and easy
By the way, are there any update on the topic?
My goal is to perform an MD of a small organic molecule at the air/liquid
No bond breaking involved and no open shell systems.
I just want to have an idea of how my small organic orients itself on the
I would like to use that as one of the tests of my classical MD force field.
I understand that semi-empirical method for water could not be optimal but
I look for something more or less reasonable as starting point.
Do you have any suggestion?
Thank you for any possible help or suggestions
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