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22 Mar 2022: Please visit A.J. Stone's homepage to download the program. perm-prmtop.py: A python program for preparing a new topology file for Amber9 by Edyta Malolepsza. ... We have also symmetrised the CTER improper torsion. You can download these modified

22 Jun 2024: GMIN: A program for finding global minima and calculating thermodynamic properties from basin-sampling. GMIN is distributed free of charge under the GPL as part of the current svn software image from the group. The Makefiles assume that the source

26 Feb 2018: Please visit A.J. Stone's homepage to download the program. coming soon: A simple molecular dynamics example program that employs the explicit symplectic rigid-body integration scheme propose in1996.

26 Jun 2024: Next: Angular Steps Up: GMIN User Guide Previous:The. data. file. Input is keyword driven with sensible defaults in most cases. Free format may be used within each line. Blank lines are ignored. The following keywords are recognised, where n and x

13 Jun 2024: The Cambridge Energy Landscape Database. Here we are posting the results of global optimizations for a variety of systems in a downloadable form. New results will be added once the corresponding papers have been accepted for publication. Various

22 Jun 2024: PATHSAMPLE: A driver for OPTIM to create stationary point databases using discrete path sampling and perform kinetic analysis. PATHSAMPLE is distributed free of charge under the GPL as part of the current svn software image from the group. Example

26 Feb 2018: Papers: to provide an exchange of ideas before and after the meeting pdf files will be posted here for download.

26 Feb 2018: TIP5P. 1. (H. 2. O). N. Clusters. 2. N. Energy. Structure. Coordinates. 2. -28.3878 kJ/mol. 3. -62.7276 kJ/mol. 4. -118.9554 kJ/mol. 5. -159.5019 kJ/mol. 6. -197.9372 kJ/mol. 7. -242.0671 kJ/mol. 8. -303.1984 kJ/mol. 9. -349.5400 kJ/mol. 10.

26 Feb 2018: Wales group home page. HOT TOPICS. Applications to spectroscopy. Folding and misfolding of proteins, DNA and RNA. Designing landscapes for self-assembly and multifunctional systems. Landscapes for machine learning. Atomic, molecular, colloidal and

26 Jun 2024: For this keyword to work, you must first download the C++ source code into OPTIM/cppneb/external (running the script OPTIM/source/setup.sh does this automatically).