Friday, 03 July 2009
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Bioorganic and bioneorganicheskie materials
Bioorganic and bioneorganicheskie materials;The interpreter of input commands is a library building, and then Module numerical solutions of equations of motion, and a module for calculating the dynamic parameters Module numerical solutions (Integrator) uses data obtained from the library building and send the results of calculations in the module for calculating the dynamic parameters in the module output calculations To simulate the properties of materials using a package SageMD2 used library interatomic potentials This library is constantly being updated as soon as new data become available Interatomic forces can be determined directly from ab initio calculations In this case, the integrator does not interact with the library building, and directly interacts with the external code, which calculates the interatomic forces using the ab initio approach SageMD2 The package includes modules that interact with the most well-known quantum-mechanical programs such as Abinit, and Gaussian, while using standard formats for input / output calculating interatomic forces in these programs.
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- From: krots
- Posted: 7/3/2009 8:40 AM
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