2014-12-11 20:51 GMT-03:00 Andreas Goetz <agoetz.sdsc.edu>:
> Maybe try doing a classical geometry optimization first to make sure you
> have a reasonable starting geometry. Or a QM/MM geometry optimization with
> hydrogen bond correction. Note that it is possible to encounter this
> problem later on during MD.
Hi Andreas!
The problem happened when I was trying an QM/MM umbrella sampling
simulation. The initial configuration comes from a classical molecular
dynamic. I did some tests and when I ran 20 ps PM6-DH+/MM MD simulation
(without umbrella sampling), the amber worked fine!
So, I got the last geometry and used it for umbrella sampling simulation.
Now, it has been working! :)
Do you have any suggestion if I encounter this problem during MD ?
Thank you for your help!
All the best
---
Marcos
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Received on Fri Dec 12 2014 - 06:30:02 PST
