Previous Thread
Next Thread
Print Thread
Frequency Calculation at Charmm
#36421 06/05/17 09:38 PM
Joined: Sep 2016
Posts: 4
S
Sibali Offline OP
Forum Member
OP Offline
Forum Member
S
Joined: Sep 2016
Posts: 4
Hi,
I have a .str file where it has all the bonded parameters and charges i.e exactly looks like .str file from cgenff. I want to calculate MM freq from that and compare with QM freq. Is that possible? can anyone show me a simple charmm script how to do that?

Thanks,
Sibali

Re: Frequency Calculation at Charmm
Sibali #36423 06/06/17 04:36 PM
Joined: Sep 2003
Posts: 4,797
Likes: 2
Forum Member
Online Content
Forum Member
Joined: Sep 2003
Posts: 4,797
Likes: 2
Yes it is possible:
0/ Read CHARMM papers (JCC 1984 and 2009), and other relevant literature.
1/ Discuss at length with you supervisor. Repeat as necessary.
2/ Energy-minimize the structure thoroughly. Command MINImize. Use a good minimizer, ABNR or NRAPH. (minimiz.doc)
3/ Do a normal mode analysis. Command VIBRAN/DIAG. (vibran.doc)


Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden

Moderated by  lennart, rmv 

Link Copied to Clipboard
Powered by UBB.threads™ PHP Forum Software 7.7.4
(Release build 20200307)
Responsive Width:

PHP: 5.6.33-0+deb8u1 Page Time: 0.008s Queries: 18 (0.004s) Memory: 0.8926 MB (Peak: 0.9583 MB) Data Comp: Off Server Time: 2020-10-31 09:44:17 UTC
Valid HTML 5 and Valid CSS