Search
Search Funnelback University
- Refined by:
- Date: 2021
21 -
30 of
72
search results for news |u:wikis.ch.cam.ac.uk
Fully-matching results
-
Using BHINTERP to find minima between two end points - CUC3
https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/Using_BHINTERP_to_find_minima_between_two_end_points6 Jan 2021: Often they are initial and final structures of studied path or reaction (however, here reaction means geometrical change in the system, not breaking and forming new bonds). ... overwrite! Update: new version of PATHSAMPLE does not overwrite this file, -
Creating movies (.mpg) of paths using OPTIM - CUC3
https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/Creating_movies_(.mpg)_of_paths_using_OPTIM6 Jan 2021: If this doesn't help, then the NEWCONNECT commands in odata will tell OPTIM to try to bridge the gap by finding new TSs in the usual way to form a -
Using VMD to display and manipulate '.pdb' files - CUC3
https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/Using_VMD_to_display_and_manipulate_%27.pdb%27_files6 Jan 2021: Formyl. Vinyl. Chloride. Hydroxyl. Methyl. Those you can start a new molecule from are:. -
Rama upgrade - CUC3
https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/Rama_upgrade6 Jan 2021: The ancient OpenPBS queueing system will be replaced with shiny new Torque (it'll look exactly the same to users, but work lots better behind the scenes). -
Simple scripts for LEaP to create topology and coordinate files - CUC3
https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/Simple_scripts_for_LEaP_to_create_topology_and_coordinate_files6 Jan 2021: If you have more than one new residue, just load frcmod and prepin files for each of them. -
Loading coordinate files into VMD with the help of an AMBER topology…
https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/Loading_coordinate_files_into_VMD_with_the_help_of_an_AMBER_topology_file6 Jan 2021: It can be found by going to File >> New Molecule and then browsing for the topology file you need. ... Then check the file type carefully, the new version of VMD automatically assumes that mdcrd files are not periodic, so if your coordinate file is -
Calculating rate constants (GT and fastest path) - CUC3
https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/Calculating_rate_constants_(GT_and_fastest_path)6 Jan 2021: Files min.[A,B,data].fastest, ts.data.fastest,points.[min,ts].fastest: a new database containing only the stationary points on the fastest path. ... connect them, and all the individual stationary points in those groups will be written to new. -
Git - CUC3
https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/Git6 Jan 2021: 100% (3/3) done refs/remotes/origin/master: fast forward to branch 'master' of file:///Users/athom/tmp/git/tmp/Cambridge old.new: 880aefd.62b3628 Merge made by recursive. -
Compiling AMBER Tools so you can start making input and analyzing…
https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/Compiling_AMBER_Tools_so_you_can_start_making_input_and_analyzing_output6 Jan 2021: export AMBERHOME=/home/$USER/svn/AMBERTOOLS. Exit vi and then source the file you just altered to export the new variable:. ... Old $PATH:. export PATH=$PATH:/home/csw34/scripts. New $PATH. export PATH=$PATH:/home/csw34/scripts:$AMBERHOME/exe. Once you -
If you need to change the number of atoms (e.g. making a united-atom…
https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/If_you_need_to_change_the_number_of_atoms_(e.g._making_a_united-atom_charmm19_.crd_file,_or_if_atoms_are_missing)6 Jan 2021: 2. Sample section of the input for a charmm run:. OPEN UNIT 20 FORM NAME protein_new.pdb READ! ... Excuse the lack of docu for this program ;-) Then paste the new coordinates into your newly-made.
Search history
Recently clicked results
Recently clicked results
Your click history is empty.
Recent searches
Recent searches
Your search history is empty.