MD Simulations and Force Field development

56A_cht — new GROMACS force field for simulations chitin, chitosan and its N-substituted derivatives.

Naumov, V.S. & Ignatov, S.K. Modification of 56ACARBO force field for molecular dynamic calculations of chitosan and its derivatives  // J Mol Model (2017) 23: 244.

OPLSAA_PLAFF3 — GROMACS force field for PolyLactide simulations, files were prepared according to McAliley 2011 (


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