CP2K Metadynamics的CV采样为何出现在墙外

函数与激情

大家好，我初学metadynamics，在我的一个模拟输入中，我将CV设置为一个两个原子间距 [2.78 - 2.82 A]，分析发现在很长一段模拟时间中我的CV的取值是在设置的墙外的，请教各位前辈有没有遇到类似的情况，这是为什么呢？

1. #Generated by Multiwfn
   
2. &GLOBAL
   
3.   PROJECT md
   
4.   PRINT_LEVEL LOW
   
5.   RUN_TYPE MD
   
6. &END GLOBAL
   
7. 
   
8. &FORCE_EVAL
   
9.   METHOD Quickstep
   
10.   &SUBSYS
    
11.     &CELL
    
12.       ABC    12.000    12.000    12.000
    
13.       PERIODIC XYZ #Direction of applied PBC (geometry aspect)
    
14.     &END CELL
    
15.     &TOPOLOGY
    
16.       &CENTER_COORDINATES #Centering the atoms in the box
    
17.       &END
    
18.       COORD_FILE_FORMAT XYZ
    
19.       COORD_FILE_NAME geom.xyz
    
20.     &END
    
21. 
    
22. &DISTANCE
    
23.    ATOMS 1 10
    
24. &END
    
25. &END COLVAR
    
26. 
    
27.   &END SUBSYS
    
28. 
    
29.   &DFT
    
30.     WFN_RESTART_FILE_NAME 1x-RESTART.wfn
    
31.     CHARGE    0 #Net charge
    
32.     MULTIPLICITY    1 #Spin multiplicity
    
33.     &QS
    
34.       EPS_DEFAULT 1E-10 #This is default. Set all EPS_xxx to values such that the energy will be correct up to this value
    
35.       METHOD xTB
    
36.       &xTB
    
37.         CHECK_ATOMIC_CHARGES F #xTB calculation often crashes without setting this to false
    
38.         &PARAMETER
    
39.           DISPERSION_PARAMETER_FILE dftd3.dat
    
40.           PARAM_FILE_NAME xTB_parameters
    
41.         &END PARAMETER
    
42.       &END xTB
    
43.     &END QS
    
44.     &POISSON
    
45.       PERIODIC XYZ #Direction(s) of PBC for calculating electrostatics
    
46.       PSOLVER PERIODIC #The way to solve Poisson equation
    
47.     &END POISSON
    
48.     &SCF
    
49.       MAX_SCF 200 #Should be set to a small value (e.g. 30) if enabling outer SCF
    
50.       EPS_SCF 5.0E-06 #Convergence threshold of density matrix during SCF
    
51.       SCF_GUESS RESTART #Use wavefunction from WFN_RESTART_FILE_NAME file as initial guess
    
52.       &OT
    
53.         PRECONDITIONER FULL_SINGLE_INVERSE
    
54.         MINIMIZER DIIS #CG is worth to consider in difficult cases
    
55.         LINESEARCH 2PNT #1D line search algorithm for CG. 2PNT is default, 3PNT is better but more costly. GOLD is best but very expensive
    
56.       &END OT
    
57.       #Uncomment following lines can enable outer SCF
    
58.       #&OUTER_SCF
    
59.       #  MAX_SCF 20 #Maximum number of steps of outer SCF
    
60.       #  EPS_SCF 5.0E-06 #Convergence threshold of outer SCF
    
61.       #&END OUTER_SCF
    
62.     &END SCF
    
63.   &END DFT
    
64. 
    
65. &END FORCE_EVAL
    
66. 
    
67. &MOTION
    
68.   &FREE_ENERGY
    
69.     &METADYN
    
70.       DO_HILLS T
    
71.      !LAGRANGE F
    
72.       NT_HILLS 10 !Specify the maximum MD step interval between spawning two hills
    
73.      !WW 1.0e-3 !Specifies the height of the gaussian to spawn. Default 0.1
    
74.       WW [kcalmol] 0.10
    
75.       &METAVAR
    
76.         SCALE [angstrom] 0.20
    
77.         COLVAR 1
    
78.         &WALL
    
79.           TYPE QUARTIC
    
80.           POSITION [angstrom] 2.82
    
81.           &QUARTIC
    
82.              DIRECTION WALL_PLUS
    
83.              k = 2.0
    
84.           &END
    
85.         &END
    
86.         &WALL
    
87.           TYPE QUARTIC
    
88.           POSITION [angstrom] 2.78
    
89.           &QUARTIC
    
90.              DIRECTION WALL_MINUS
    
91.              k = 2.0
    
92.           &END
    
93.         &END
    
94.       &END METAVAR
    
95. 
    
96.      &PRINT
    
97.        &COLVAR
    
98.           COMMON_ITERATION_LEVELS 3
    
99.          &EACH
    
100.            MD 10
     
101.          &END
     
102.        &END
     
103.        &HILLS
     
104.          COMMON_ITERATION_LEVELS 3
     
105.           &EACH
     
106.             MD 10
     
107.           &END
     
108.         &END
     
109.      &END
     
110. 
     
111.     &END METADYN
     
112.   &END
     
113. 
     
114.   &MD
     
115.     ENSEMBLE NVT
     
116.     INITIALIZATION_METHOD DEFAULT
     
117.     STEPS 100000
     
118.     TEMPERATURE 300.0
     
119.     TIMESTEP 1.0
     
120.     &THERMOSTAT
     
121.       TYPE NOSE
     
122.       &NOSE
     
123.         LENGTH 5
     
124.         TIMECON 5
     
125.       &END NOSE
     
126.     &END THERMOSTAT
     
127.   &END MD
     
128. 
     
129.   &PRINT
     
130.    &TRAJECTORY  SILENT
     
131.      FILENAME =traj.xyz
     
132.      &EACH
     
133.        MD 10
     
134.      &END EACH
     
135.    &END TRAJECTORY
     
136.    &VELOCITIES OFF
     
137.    &END VELOCITIES
     
138.    &FORCES OFF
     
139.    &END FORCES
     
140.    &RESTART_HISTORY OFF
     
141.    &END RESTART_HISTORY
     
142.    &RESTART ON
     
143.    &END RESTART
     
144.   &END PRINT
     
145. &END MOTION

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zgdong

我也遇到这个问题，请问你最后解决了吗

函数与激情

后来改用了plumed，效果好一些

casea

有没有可能是势常数k设置的太小导致无法约束住

Yhang

函数与激情 发表于 2022-6-5 00:18
后来改用了plumed，效果好一些

您好，最近我也准备利用plumed软件在cp2k中引入虚拟墙，在这里想请教您，怎么去定义plumed文件以及虚拟墙的位置？