Spring angle/dihedral in QM/MM calculation
Just Got Here
12:06:33 PM PST - Sun, Dec 2nd 2018
Not sure if this belongs in this section or in QM/MM so i will duplicate the thread. To my best knowledge, there is no way to fix/spring dihedral angle/angle in QM/MM calculations (only spring bond is available) which is a big problem in some cases when you sample PES in some regions. Could this feature be added in the next release of NWChem? Thank you in advance


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