Forum: Forums topas RSS
Rigid body refinement help
MichaelDevlin #1
Member since Apr 2018 · 1 post · Location: University of Strathclyde
Group memberships: Members
Show profile · Link to this post
Subject: Rigid body refinement help
.
The author has attached one file to this post:
PCMtest_refINP.inp 5.4 kBytes
You have no permission to open this file.
This post was edited on 2018-09-13, 10:35 by MichaelDevlin.
gulsum #2
User title: Ph.D. Student
Member since Jan 2017 · 1 post · Location: Turkey
Group memberships: Members
Show profile · Link to this post
Subject: MichaelDevlin
Hi Michael,

I am trying also a rigid body refinement of a molecular structure by using TOPAS, I solved the structure via simulated annealing with another program. Now I have problems by defining the orientation of the known fragment in the unit cell to the rigid body. Have you first perform a fit for determining the orientation of the known fragment in the unit cell to the rigid body?
AlanCoelho #3
Member since Aug 2011 · 252 posts
Group memberships: Members
Show profile · Link to this post
see http://topas.dur.ac.uk/topaswiki/doku.…?id=matching_a_ri…
Close Smaller – Larger + Reply to this post:
Verification code: VeriCode Please enter the word from the image into the text field below. (Type the letters only, lower case is okay.)
Smileys: :-) ;-) :-D :-p :blush: :cool: :rolleyes: :huh: :-/ <_< :-( :'( :#: :scared: 8-( :nuts: :-O
Special characters:
Go to forum
Not logged in. · Lost password · Register
This board is powered by the Unclassified NewsBoard software, 20120620-dev, © 2003-2011 by Yves Goergen
Current time: 2019-01-19, 17:49:51 (UTC +00:00)