Restart QMMM frequency job on QM region?

From NWChem

You are viewing a single post from the thread title above
Jump to: navigation, search

Click here for full thread
Clicked A Few Times
Threads 13
Posts 34
Hi,

Is it possible to restart a frequency job for the QMMM module? If so, what file(s) is/are needed to be present? What changes if any should be made to the input deck? I can see a file with a ".fdrst" extension, I assume that has something to do with restarting the finite difference calculation; is it enough to have that file present?

Thanks
Edited On 11:28:30 AM PDT - Mon, Apr 23rd 2012 by Cchang


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