AMBER Archive (2009)

Subject: [AMBER] QM/MM

From: s. Bill (s_bill36_at_yahoo.co.uk)
Date: Tue Jul 28 2009 - 01:44:15 CDT

Dear AMBER
This is the first time for me to use QM/MM in AMBER and I have some enquiries and hope somebody helps me:
1- I am interesting in studying the hydroxyle proton behaviour of one compound, So I will use QM/MM WITHOUT shake (i.e. qmshake=0), in this case, should I swithoff shake for MM part (i.e. NTC), in other words, is it possible to use shake for MM part and no shake for QM/MM part?
2- In case, yes it is possible, should I set detection time (dt) to 0.001 or 0.002?
Thanks in Advance
S. Bill

      
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