Search

New mek-quake. From Docswiki. This is a large cluster system to be used by the Wales and Vendruscolo groups.

As this is a new server, you will need to login once from each machine you use. ... log into the new repository to make sure it's working. svn ls $SVN/trunk.

PATHSAMPLE. From Docswiki. A driver for OPTIM to create stationary point databases using discrete path sampling and perform kinetic analysis. PATHSAMPLE is documented here. Tutorials. These tutorials are under development. Please correct any

6. next step: creation new binary file points.min; you will need new pathdata file:. ... Still it is worthy to check where in fact both endpoints are placed in new database.

A post script file with be saved as well as a new session file.

aux file from a latex compilation and creates a new bib file called references.bib which contains only the entries required by the corresponding.

up restart run in the current directory' echo 'Number of steps completed='$oldsteps echo 'Number of additional steps requested='$1 echo 'Total number of steps after restart='$steps # CREATING THE NEW ... Prints the top of the data file up to (but not

6. next step: creation new binary file points.ts; you will need new pathdata file:. ... Still it is worthy to check where in fact both endpoints are placed in new database.

Where to put them. One can go on the new backup server but the primary ought to be close to the workstations.

In that sense, mercurial is very similar to the other new generation version management systems as git or bazaar. ... Also good. Since all new code that you write has bugs, you have a choice.

It is not meant to be a replacement for them, but rather as a playground for quickly testing new ideas, finding optimal parameters for the various routines in GMIN and OPTIM, ... You can also generate interactive disconnectivity graphs, which can be used

Unfortunately, the new version of the converter does not accept this and so you need to use the correct hex code instead in pstoimg.pin, #D9D9D9.

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).

Upgrading destiny. From Docswiki. Destiny is to be upgraded to SuSE and at the same time have a new disk installed to give a bigger /scratch and /usr/local.

For the new topology file, the energy is invariant to permutation of the aforementioned atoms or groups :). ... How do I use it? /perm-prmtop.py name-of-topology-file name-of-new-topology-file. Where can I find it?

Other IT stuff. From Docswiki. Made this page so I can provide links to older IT pages and not clutter up the 'headlines' on the front page. Retrieved from "". Navigation menu. Personal tools. Namespaces. Variants. Views. More. Navigation. Tools.

Maui compilation. From Docswiki. It's 7/6/06 at time of writing. On new mek-quake torque-2.1 does not work with current Maui because they have chnaged the

PATHSAMPLE then attempts to connect A and B and will repeat this until it finds a new minimum that reconnects A and B (this is however very unlikely to happen).

These have to be renamed in DMACRYS! UPDATE: the new PGI is slightly better, but as Davids recommends, don't use PGI! ... Moves via XML. This idea has been cancelled, use new Python interface instead I'm thinking of implementing a move protocol using an

It will contain tests of routines such as those in the new GMIN MOVES module.