Dear Andy,
Attached is some outputs i got from two different runs with identical parameteres in QM/MM simulation, one with Gaussian-AMBER and the other one is with ORCA-AMBER. The dipole moment steadily decreases with time in ORCA-AMBER but almost very stable in Gaussian-AMBER. As if the QM system is steadily desolvated in ORCA-AMBER. Also, as an example i have included the H-bonds between the nucleoside and two representative water molecules hydrogens. starting from the ORCA run (from step 177) you will notice that the distance increases steeply with time, the plots are also telling the same story.
My system is a nucleoside in a water box of (20 Angstrome). Only the nucleoside is treated as the QM system. I'm using the same QM level of theory, functional(Blyp) and convergence criteria, input, etc.
If i run longer simulations i got the same behaviour.
King regrads
Marawan
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Received on Thu Dec 13 2012 - 20:00:01 PST
