Development‎ > ‎

VOTCA-CTP

This page contains the changes made in VOTCA-CTP important for the users.

Version 1.3-dev (released 14.10.13)

  • new executables: ctp_tools, ctp_dump, ctp_parallel, ctp_testsuite, ctp_update
  • ctp_tools wraps light-weight tools that assist e.g. in generating the system mapping file
  • ctp_dump extracts information from the state file to human-readable format
  • ctp_parallel wraps heavy-duty job-based calculators, allowing for synchronization across processes
  • ctp_testsuite provides an easy-to-use environment to run selected tests as well as individual calculators
  • ctp_update updates an existent state file to the current version
  • new calculators: edft, idft, pdb2map, xqmultipole, ...
  • edft / idft (provide interfaces to the GAUSSIAN, TURBOMOLE & NWCHEM packages to compute couplings, internal energies and partial charges)
  • pdb2map (generates a system mapping file from an input coordinate file)
  • xqmultipole (computes classical configuration energies of charged clusters embedded in a molecular environment)
  • enhanced usability via the command-line help, tutorial & test-suite
  • a GUI tutorial assists with the first practical steps in using VOTCA-CTP
  • an extended and homogenized help system provides short infos on individual calculator options from the command line

Version 1.0-dev (released 23.10.11)

  • parallel evaluation of site energies (Thole model + GDMA) - Tinker no longer required
  • much clearer input files (and many more checks for input errors)
  • most of calculators are parallel and can be used on a cluster
  • bug in zindo/ctp interface fixed
  • state file now contains the atomistic trajectory, rigid fragments and conjugates segments
  • support for several MD frames
Comments