Software

Main content

Motivation

Systematic determinations of ligand binding energies in medium-to-large-sized organometallic complexes have been rare, with methodological limitations playing a significant role in the paucity of quantitative data. We developed an operationally much simpler method for the extraction of thermochemical data from energy-resolved collision-induced dissociation cross sections, which is specifically designed for ligand binding energy determinations by tandem mass spectrometry.

illustration of tcid experiment

Advantages of LCID

LCID: A program for simple fitting of energy-resolved reactive cross sections in Threshold Collision-Induced Dissociation (T-CID) experiments. Compared to previous methods available in the literature, the present method has three advantages:

  • A more realistic treatment of the electrostatic potential for the approach of the ion to the collision partner leads to a better, nonempirical threshold function, allowing fitting of the cross section over the entire energy range rather than just the onset.
  • Treatment of the kinetic shift with a new model for the density-of-states function eliminates the need for explicit entry of frequencies for the starting ion or the transition state without loss of accuracy relative to direct state counts.
  • Data fitting using Monte Carlo simulation and a genetic algorithm.

Obtaining binary or source code

Getting a copy of LCID

Available binary versions

  • Linux X86_64 (Intel or AMD with SSE2)
  • Mac OS X (Intel with SSE2)
  • Win XP SP2 (Pentium 3 or better)

Source code versions

Building from source code requires at least a FORTRAN 90/95 compiler and GNU make.

LCID also supports the following (optional) libraries:

  • AMD Core Math Library (ACML) version 3.0 or newer. We recommend version 3.5.0 or better.
  • Intel® Math Kernel Library (MKL) version 8.1.1 or newer

LCID also supports SSE2 / VMX / Altivec:

  • You will need a C compiler (gcc 4.1 is recommended) to take advantage of those features.

Tested platforms include:
Linux X86_64, MacOS X (Intel), Darwin 8.9.1, Tru64 V5.1 alpha and HP-UX B.11.23 ia64

 
 
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Tue Apr 25 08:27:39 CEST 2017
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