Semi empirical methods for liquid water slab

Ivan Gladich 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 

 

https://pubs.acs.org/doi/abs/10.1021/acs.chemrev.5b00584

 

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 

 

https://groups.google.com/forum/#!topic/cp2k/eN54pEEbQ3Y

 

https://groups.google.com/forum/#!topic/cp2k/_4Wtaxhy83Y

 

it seems that semi empirical methods are still far from be optimal and easy 
to use. 

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 
water interface.  

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 
water surface. 

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

 

Ivan 
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