PHYS 402-Adaptive force matching: A systematic way of generating high quality force fields from QM/MM calculations

被引：0
|
作者：
Akin-Ojo, Omololu [1 ]
Wang, Feng [1 ]
机构：
[1] Boston Univ, Dept Chem, Boston, MA 02215 USA
来源：
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2007年 / 234卷
关键词：
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
402-PHYS
引用
收藏
页数：1
相关论文
共 12 条
  • [1] Simple accurate force fields from condensed phase QM/MM calculations: What can be done with adaptive force matching
    Wang, Feng
    Akin-ojo, Omololu
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2010, 239
  • [2] PHYS 201-Beyond force fields: Sampling and folding with QM and QM/MM hamiltonians
    Piccirilli, Joseph A.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2007, 233
  • [3] PHYS 402-Applications of a novel QM/MM method incorporating a polarizable force field.
    Williams, Christopher F.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2009, 237
  • [4] Automated parametrization of biomolecular force fields from quantum mechanics/molecular mechanics (QM/MM) simulations through force matching
    Maurer, Patrick
    Laio, Alessandro
    Hugosson, Hakan W.
    Colombo, Maria Carola
    Rothlisberger, Ursula
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2007, 3 (02) : 628 - 639
  • [5] Developing ab initio quality force fields from condensed phase quantum-mechanics/molecular-mechanics calculations through the adaptive force matching method
    Akin-Ojo, Omololu
    Song, Yang
    Wang, Feng
    JOURNAL OF CHEMICAL PHYSICS, 2008, 129 (06):
  • [6] Pairwise-additive force fields for selected aqueous monovalent ions from adaptive force matching
    Li, Jicun
    Wang, Feng
    JOURNAL OF CHEMICAL PHYSICS, 2015, 143 (19):
  • [7] Force fields, vibrational frequencies, and solvent effects on the frequency shifts from hybrid QM/MM simulations.
    Gao, JL
    Byun, K
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1998, 216 : U626 - U626
  • [8] Pairwise-additive force fields for selected aqueous monovalent ions from adaptive force matching (vol 143, 194505, 2015)
    Li, Jicun
    Wang, Feng
    JOURNAL OF CHEMICAL PHYSICS, 2015, 143 (21):
  • [9] PHYS 407-Developing polarizable force fields from ab initio calculations: A critical analysis of methods.
    Hammond, Jeff R.
    Xantheas, Sotiris S.
    Kowalski, Karol
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2009, 237
  • [10] Anharmonic thermo-elasticity of tungsten from accelerated Bayesian adaptive biasing force calculations with data-driven force fields
    Zhong, Anruo
    Lapointe, Clovis
    Goryaeva, Alexandra M.
    Baima, Jacopo
    Athenes, Manuel
    Marinica, Mihai-Cosmin
    PHYSICAL REVIEW MATERIALS, 2023, 7 (02)
12