Implementation of accelerated molecular dynamics in NAMD
نویسندگان
چکیده
منابع مشابه
Implementation of Accelerated Molecular Dynamics in NAMD.
Accelerated molecular dynamics (aMD) is an enhanced-sampling method that improves the conformational space sampling by reducing energy barriers separating different states of a system. Here we present the implementation of aMD in the parallel simulation program NAMD. We show that aMD simulations performed with NAMD have only a small overhead compared with classical MD simulations. Through examp...
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ژورنال
عنوان ژورنال: Computational Science & Discovery
سال: 2011
ISSN: 1749-4699
DOI: 10.1088/1749-4699/4/1/015002