PLUMED: a portable plugin for free-energy calculations with molecular dynamics
作者： Massimiliano Bonomi , Davide Branduardi , Giovanni Bussi , Carlo Camilloni , Davide Provasi
DOI: 10.1016/J.CPC.2009.05.011
关键词:
摘要: … easily interfaced with both Fortran and C/C++ codes. … MD code and added to the internal forces before the following integration step. The interaction of PLUMED with the principal code …
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