Optimization and convergence metrics for replica exchange molecular dynamics

被引：0
|
作者：
Roitberg, Adrian E. [1 ]
机构：
[1] Univ Florida, Dept Chem, Quantum Theory Project, Gainesville, FL 32611 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：
461-COMP
引用
收藏
页数：1
相关论文
共 50 条
  • [1] Convergence of replica exchange molecular dynamics
    Zhang, W
    Wu, C
    Duan, Y
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2005, 123 (15):
  • [2] Evaluating convergence in replica exchange molecular dynamics simulations
    Roe, Daniel R.
    Bergonzo, Christina
    Cheatham, Thomas E., III
    [J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2014, 248
  • [3] Optimization of Umbrella Sampling Replica Exchange Molecular Dynamics by Replica Positioning
    Dashti, Danial Sabri
    Roitberg, Adrian E.
    [J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2013, 9 (11) : 4692 - 4699
  • [4] Convergence and Heterogeneity in Peptide Folding with Replica Exchange Molecular Dynamics
    Lin, Edmund
    Shell, M. Scott
    [J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2009, 5 (08) : 2062 - 2073
  • [5] Optimization of replica exchange molecular dynamics by fast mimicking
    Hritz, Jozef
    Oostenbrink, Chris
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2007, 127 (20):
  • [6] Replica Exchange Molecular Dynamics
    Peng, Cheng
    Wu, Leyun
    Xu, Zhijian
    Zhu, Weiliang
    [J]. PROGRESS IN CHEMISTRY, 2022, 34 (02) : 384 - 396
  • [7] Estimation and optimization of the exchange acceptance in Umbrella Sampling Replica Exchange molecular dynamics
    Dashti, Danial Sabri
    Roitberg, Adrian
    [J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2013, 245
  • [8] Exchange frequency in replica exchange molecular dynamics
    Sindhikara, Daniel
    Meng, Yilin
    Roitberg, Adrian E.
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2008, 128 (02):
  • [9] Exchange Often and Properly in Replica Exchange Molecular Dynamics
    Sindhikara, Daniel J.
    Emerson, Daniel J.
    Roitberg, Adrian E.
    [J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2010, 6 (09) : 2804 - 2808
  • [10] An optimized replica exchange molecular dynamics method
    Kamberaj, Hiqmet
    van der Vaart, Arjan
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2009, 130 (07):
12345