| 10:15:14 AM PST - Fri, Nov 16th 2012 |
|
QM tests
|
Alvyn
Before dealing with the MD problems, I would like to know if the QM tests are running OK ...
is this the case?
As far as the MD examples are concerned, I am not 100% confident they are compatible with NWchem 6.1
Instead, I suggest you to run a few examples that are contained in a tutorial we routinely used to show how
to use QM/MM. I have uploaded a tarball named
http://nwchemgit.github.io/images/Tutorialqmm.tgz
Please download and un-tar the tarball and run the examples following the instructions contained in the included handouts.pdf file
Thanks, Edo
|