QM/MM simulation when using TIP4P water model

ningz... at gmail.com ningz... at gmail.com
Wed Jun 20 03:01:39 UTC 2018


Hi all,
    I encounter a problem for the QM/MM simulation when using TIP4P water 
model. I use the AMBER top and rst file in CP2K. As you know, there is a 
auxiliary point in TIP4P water model. In amber, it is called "EP". But it 
can not be specified in CP2K when it is included in QM. Then how can I deal 
with this situation?
    Best regards,
     Zhi
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