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GITIM is an algorithm to identify interfacial molecules or atoms. It is a generalization of the ITIM algorithm, which was designed for planar interfaces. GITIM, on the contrary, is free from any geometrical constraints and can be used to analyze intrinsic properties of surfaces with arbitrary shape. The present implementation is written in the form of a GROMACS tool. Besides the possibility to identify interfacial molecules, the GITIM implementation allows you to compute intrinsic density profiles and intrinsic profiles of the orientational order parameters.
Check out the usage example page of the gitim web site http://www.gitim.eu
If you use this code to publish some research results, please read and cite the two following papers.
M. Sega, S. S. Kantorovich P. Jedlovszky and M. Jorge, J. Chem. Phys. 138, 044110 (2013) The generalized identification of truly interfacial molecules (ITIM) algorithm for nonplanar interfaces.
[L. B. Pártay, G. Hantal, P. Jedlovszky, Á. Vincze and G. Horvai, J. Comp. Chem. 29, 945 (2008)] (http://dx.doi.org/10.1002/jcc.20852) A new method for determining the interfacial molecules and characterizing the surface roughness in computer simulations. Application to the liquid–vapor interface of water