Search

6 Jan 2021: Talks should last around 40 minutes to allow for discussion. Some of us are quite new or unfamiliar with certain areas, so perhaps a bit of background will help. ... Stephen Jenkins (surface science group). For any remarks, suggestions or new additions

This gave me coords.inpcrd, coords.prmtop and perm.allow files for my new system. ... We should also include NATOMS_NEW which is the number of atoms in the system to which we are mutating.

6 Jan 2021: As before, the calculations involve the new propagator module with the ALDAXCHF model. ... Compile on Tati with the new version of ifort and the ATLAS library.

svn/SCRIPTS/AMBER/symmetrise_prmtop/perm-prmtop.ff03.py coords.prmtop.old coords.prmtop. Assuming that worked without errors, you can then open up the new coords.prmtop file and change ... svn/SCRIPTS/make_perm.allow/perm-pdb.py alaphe_min1_amber_ter.pdb

6 Jan 2021: which adds /local/lib/python/site-packages to my PYTHONPATH (if the directory exists). This means I no longer have to worry about adding a new module to my PYTHONPATH.

Mek-quake Queueing system. From Docswiki. Please write your thoughts about the mek-quake queueing system here. And please sign your posts! --Catherine 16:26, 21 June 2006 (BST). My thoughts are that what works best on most of the other clusters to

6 Jan 2021: new 4-index integral is.

AMBERMUTFF ff - sets the force field for creating new topology files, ff is either 14 (ff14SB) or 99 (ff99SB). ... This effectively stops the AMBER part of GMIN and we initialise it from scratch with the new input files.

6 Jan 2021: This will copy all code in SVN_code into a new directory called nosvn. ... It is quite low-profile: files are only copied if a new commit has been made and diffs are only generated for new commits.

Here, we add a new target executable, OPEPGMIN, specifying that it requires the dummy sources, the added subdirectory OPEPinterface and the main gminlib library. ... Once this is done, the code should compile correctly with and without the new potential.