Previous Thread
Next Thread
Print Thread
All possible torsions?
#868 01/29/04 04:24 PM
Joined: Jan 2004
Posts: 1
G
Gordon Offline OP
Forum Member
OP Offline
Forum Member
G
Joined: Jan 2004
Posts: 1
Hi

Could somebody please give some clarification on how charmm deals with possible torsion angles (and associated degrees of freedom?). That is, are all possible torsions explicitely represented?.
I am trying to parameterise a ligand based on existing paramater entries, but, for example, I don't find any dihedrals (all27_prot_na) with a terminal "S" atom type. However, such torsions exist in methionine.

Thanks
Gordon Wells

Re: All possible torsions?
Gordon #869 01/30/04 07:12 AM
Joined: Sep 2003
Posts: 4,771
Likes: 2
Forum Member
Online Content
Forum Member
Joined: Sep 2003
Posts: 4,771
Likes: 2
Hi Gordon,

The X atom type is a wildcard and matches any atom type, so dihedral terms with a sulfur at the end would be covered by definitions like X C C X (if there are no S-specific terms).


Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden

Moderated by  alex, chmgr, John Legato 

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: 0.007s Queries: 18 (0.003s) Memory: 0.8918 MB (Peak: 0.9579 MB) Data Comp: Off Server Time: 2020-05-28 22:39:56 UTC
Valid HTML 5 and Valid CSS