geometry optimization output coordinates

From NWChem

You are viewing a single post from the thread title above
Jump to: navigation, search
Forum >> NWChem's corner >> QMMM >> geometry optimization output coordinates

Click here for full thread
Clicked A Few Times
Threads 5
Posts 19
1:11:55 AM PDT - Wed, Oct 23rd 2013
I don't know if it is the faster way, but to extract the optimized geometry I use a prepare module at the end of the input:

prepare
read file_name_ref.qrs
write file_name_opt.pdb
end
task prepare

Ale
Edited On 1:13:08 AM PDT - Wed, Oct 23rd 2013 by Varnon


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

AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC
Retrieved from "http://www.nwchem-sw.org/index.php/Special:AWCforum/sp/id3732"