Improved initial guess for minimum energy path calculations
نویسندگان
چکیده
منابع مشابه
Free energy calculations of small molecules in dense amorphous polymers. Effect of the initial guess configuration in molecular dynamics studies
The excess free energy of small molecules in the amorphous polymers poly~ethylene! and poly~dimethylsiloxane! was calculated, using the test-particle-insertion method. The method was applied to polymer configurations obtained from molecular dynamics simulations with differently prepared initial guess configurations. It was found that the calculated solubility coefficients strongly depend on the...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2014
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4878664