Hi Eduardo,
> I was wondering if anybody can point out a tutorial where
> the use of the divcon facility is used.
I don't know of any tutorial for divcon, but you can look into the
test cases ($AMBERHOME/tests/qmmm2/). There are some tests for divcon
there that you can use as a template to start your calculation.
> I am reading divcon can use MNDO/d Hamiltonian, I thought MNDO/d was not
> part of Amber9?
Do you mean sander? If so, you are right: MNDO/d is not available in
sander. It is available in DIVCON, which is a separate program to
which sander can interface. In this case you will *not* be using the
native QM implementation available in sander, but instead you will be
using a different program that can be called from within sander. Also,
take some time to study the manual sessions about divcon to make sure
you understand the advantages / disadvantages of this interface, since
it has different capabilities than the native sander implementation.
> Any input on this little mistery would be appreciated.
I hope that helps,
Gustavo.
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Received on Wed May 14 2008 - 06:07:46 PDT
