From NWChem
Viewed 386 times, With a total of 2 Posts
|
|
|
|
| 9:37:11 AM PST - Sun, Nov 21st 2010 |
|
Dear all
Is it possible to embed a wavefunction in classical charges without making use of the qmmm directive, in order to avoid to prepare a topology file and to give a PDB geometry as input?
thank you in advance!
|
|
|
-
Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
|
|
|
Gets Around
Threads 4
Posts 84
|
|
| 10:34:52 AM PST - Sun, Nov 21st 2010 |
|
Hi,
In your NWChem installation under the QA/tests directory. Take a look at the bq_nio test case. This test case shows how to do this in two ways. The latter is the more convenient approach.
Best,
-Niri
|
|
|
|
|
|
|
| 2:58:35 PM PST - Sun, Nov 21st 2010 |
|
| thank you very much for the suggestion!
|
|
|
AWC's:
2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC
