From f3edd49c9c90a02a01dca9f967ffcdd64d615377 Mon Sep 17 00:00:00 2001
From: sjplimp (IPI-CPC) Ceriotti, More and Manolopoulos,
-Comp. Phys. Comm., 185, 1019–1026 (2014)
+ (IPI-CPC) Ceriotti, More and Manolopoulos, Comp Phys Comm, 185,
+1019-1026 (2014).
Examples:
Description:
fix 1 all quantum method nmpimd fmass 1.0 sp 2.0 temp 300.0 nhc 4
+
fix 1 all pimd method nmpimd fmass 1.0 sp 2.0 temp 300.0 nhc 4
The keyword sp is a scaling factor on Planck’s constant, which can +
The keyword sp is a scaling factor on Planck's constant, which can be useful for debugging or other purposes. The default value of 1.0 is appropriate for most situations.
@@ -165,31 +165,29 @@ and nhc = 2.(Feynman) R. Feynman and A. Hibbs, Chapter 7, Quantum Mechanics and -Path Integrals, McGraw-Hill, New York (1965). +
:link(Feynman) (Feynman) R. Feynman and A. Hibbs, Chapter 7, Quantum +Mechanics and Path Integrals, McGraw-Hill, New York (1965).
-(Tuckerman) M. Tuckerman and B. Berne, J Chem Phys, 99, 2796 (xxxx). +
(Tuckerman) M. Tuckerman and B. Berne, J Chem Phys, 99, 2796 (1993).
-(Cao1) J. Cao and B. Berne, J Chem Phys, 99, 2902 (xxxx). +
(Cao1) J. Cao and B. Berne, J Chem Phys, 99, 2902 (1993).
-(Cao2) J. Cao and G. Voth, J Chem Phys, 100, 5093 (xxxx). +
(Cao2) J. Cao and G. Voth, J Chem Phys, 100, 5093 (1994).
(Hone) T. Hone, P. Rossky, G. Voth, J Chem Phys, 124, -154103 (xxxx). +154103 (2006).
(Calhoun) A. Calhoun, M. Pavese, G. Voth, Chem Phys Letters, 262, -415 (xxxx). +415 (1996).