From NWChem
Viewed 1801 times, With a total of 1 Posts
|
|
|
Clicked A Few Times
Threads 10
Posts 22
|
|
| 6:07:25 PM PST - Wed, Jan 16th 2013 |
|
Hello all,
I have a system containing heme, I build the fragment file and segment file for heme and another ligand that I'm gonna put into QM region. Then I set up the QM/MM optimization, however, NWCHEM kept looking for atom C in WAT.sgm, where WAT is standard water. Any suggestions?
Atom C not found in segment ./WAT.sgm
**********
* 0: pre_atmscn failed 9999
**********
Thank you!
Best,
Yue
|
|
|
|
|
|
Clicked A Few Times
Threads 0
Posts 11
|
|
| 8:49:39 AM PST - Wed, Feb 13th 2013 |
|
| It appears you have a file WAT.sgm in your working directory. Please examine this file, or copy it in a reply message.
|
|
|
AWC's:
2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC
