ON THE USE OF ACCEPTANCE RATIO METHODS IN FREE-ENERGY CALCULATIONS

被引:11
作者
FERGUSON, DM [1 ]
机构
[1] UNIV MINNESOTA,MINNESOTA SUPERCOMP INST,MINNEAPOLIS,MN 55455
关键词
D O I
10.1063/1.465517
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
引用
收藏
页码:10086 / 10087
页数:2
相关论文
共 20 条
[1]  
Allen M.P., 1987, COMPUTER SIMULATION
[2]   SOLVATION THERMODYNAMICS OF NONIONIC SOLUTES [J].
BENNAIM, A ;
MARCUS, Y .
JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (04) :2016-2027
[3]   EFFICIENT ESTIMATION OF FREE-ENERGY DIFFERENCES FROM MONTE-CARLO DATA [J].
BENNETT, CH .
JOURNAL OF COMPUTATIONAL PHYSICS, 1976, 22 (02) :245-268
[4]   ORIGIN OF THE STRONG BINDING OF ADENINE TO A MOLECULAR TWEEZER [J].
BLAKE, JF ;
JORGENSEN, WL .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1990, 112 (20) :7269-7278
[5]  
HINE J, 1975, J ORG CHEM, V40, P262
[6]  
HONG SD, 1992, CHEM PHYS LETT, V188, P299, DOI 10.1016/0009-2614(92)90026-J
[7]   COMPARISON OF SIMPLE POTENTIAL FUNCTIONS FOR SIMULATING LIQUID WATER [J].
JORGENSEN, WL ;
CHANDRASEKHAR, J ;
MADURA, JD ;
IMPEY, RW ;
KLEIN, ML .
JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (02) :926-935
[8]   FREE-ENERGY DIFFERENCE CALCULATIONS BY THERMODYNAMIC INTEGRATION - DIFFICULTIES IN OBTAINING A PRECISE VALUE [J].
MITCHELL, MJ ;
MCCAMMON, JA .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1991, 12 (02) :271-275
[9]   THE LAG BETWEEN THE HAMILTONIAN AND THE SYSTEM CONFIGURATION IN FREE-ENERGY PERTURBATION CALCULATIONS [J].
PEARLMAN, DA ;
KOLLMAN, PA .
JOURNAL OF CHEMICAL PHYSICS, 1989, 91 (12) :7831-7839
[10]  
PEARLMAN DA, 1991, AMBER 4 0 UCSF