A suite of programs for the conformational search of equilibrium geometries of molecular clusters

Korobov N.A., Nazarenko K.M., Nazarenko E.S., Markov P.N.

Moscow State Technological University "STANKIN" Russia, 127055, Moscow, ul. Vadkovsky per. 1,Tel: (+7 499)972-95-00;

In this work, a suite of programs for enhancing the efficiency of the conformational search has been presented. Based on the data obtained in [1], a classification of molecular structures according to their computational costs has been obtained. An utility marking initial geometries used in the automated multi-level algorithm of the conformational search [2] has been developed. The application of this utility allows finding the key controlling parameters of the automatic preparation of input files.

The inter-program data converter that has allowed including DMol3, a solution routine in the BIOVIA Materials Studio package, in the multilevel geometry optimization has been presented. The analysis of the speed of the geometry optimization of different molecular clusters was carried out for different methods, basic sets and multiprocessor execution modes.

The developed suite of programs substantially enhances the functionality of the program complex for computer simulations of molecular and nano-systems described in detail in [3]. This work was supported by the Ministry of Education and Science of the Russian Federation under grant № 1.7706.2017/БЧ and RFBR under grant № 15-08-4969a.


1. Fedosov M.E., Korobov N.A., Nazarenko K.M. Evaluation of timing in computational quantum-chemical experiments // Twenty-fourth International Conference Mathematics Computer Education. 2017. p. 58.

2. Nazarenko K.M., Nazarenko E.S., Markov P.N., Korobov N.A. An effective tool of automation for mathematical modeling of molecular and nanosystems // Twenty-fourth International Conference Mathematics Computer Education. 2017. p. 43.

3. Nazarenko K.M., Korobov N.A., Nadykto A.B., Kirillova L.N. Comprehensive study of the grid complex integrated productivity for numerical simulations of nanostructures and nanomaterials. // Vestnik komp'iuternykh i informatsionnykh tekhnologii. 2016. № 8. P. 22 - 28.

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