atom selection problem

From NWChem

Viewed 1801 times, With a total of 1 Posts
Jump to: navigation, search

Clicked A Few Times
Threads 10
Posts 22
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!


Clicked A Few Times
Threads 0
Posts 11
It appears you have a file WAT.sgm in your working directory. Please examine this file, or copy it in a reply message.

Forum >> NWChem's corner >> QMMM

Who's here now Members 0 Guests 1 Bots/Crawler 0

AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC