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虫号: 3080499
注册: 2014-03-22
性别: MM
专业: 化工热力学和基础数据

[求助] 关于力场的编写求擅长towhee的大神指导！已有1人参与

打算模拟二氯甲烷的气液相密度，选用了OPLS-1996中适合二氯甲烷的一些参数，编写力场如下：
towhee_ff Version
      14
Number of Nonbonded Types
      2
Potential Type
Lennard-Jones
Classical Mixrule
Geometric
Atom Type Number
      1
Nonbond Coefficients
0.3800000000E+01
0.5937955880E+02
0.3800000000E+01
0.2968977940E+02
Mass
0.1201070000E+02
Element
C
Bond Pattern
null
Base Charge
0.5000000000E+00
Polarizability
0.1000000000E+01
Force Field Name
OPLS-1996
Atom Names
C
C
C
C
Atom Type Number
      2
Nonbond Coefficients
0.3400000000E+01
0.1509649800E+03
0.3400000000E+01
0.7548249000E+02
Mass
0.3545300000E+02
Element
Cl
Bond Pattern
null
Base Charge
-0.2500000000E+00
Polarizability
0.1000000000E+01
Force Field Name
OPLS-1996
Atom Names
Cl
Cl
Cl
Cl
Number of Bonded Terms
      1
Bond Type Number
         1
Bond Style
         1
Bond Coefficients
0.1772000000E+01
Vibration Order
single
Force Field Name
OPLS-1996
Number of Atoms with Same Parameters
         1
Atom Names
C Cl
Number of Angle Terms
         1
Angle Type Number
         1
Angle Style
         1
Angle Coefficients
0.1118000000E+03
0.9057898800E+05
Angle Order
wild
Force Field Name
OPLS-1996
Number of Atoms with Same Parameters
         1
Atom Names
Cl C Cl
Number of Torsion Terms
         0
Number of Improper Terms
         0
Number of Angle-Angle Terms
         0
Number of One-Five Types
         0
Number of Bond Increments
         0
input文件如下：
inputformat
'Towhee'
ensemble
'nvt'
temperature
324.0d0
nmolty
1
nmolectyp
300
numboxes
2
stepstyle
'cycles'
nstep
30000
controlstyle
'equilibration'
potentialstyle
'internal'
ffnumber
1
ff_filename
/home/user1/towhee/towhee-7.0.2/ForceFields/towhee_ff_OPLS-1996
classical_potential
'Lennard-Jones'
classical_mixrule
'Geometric '
lshift
.false.
ltailc
.true.
rmin
0.8d0
rcut
10.0d0
rcutin
10.0d0
electrostatic_form
'coulomb'
coulombstyle
'ewald_fixed_kmax'
kalp
5.6d0
kmax
5
dielect
1.0d0
linit
.ture.
initboxtype
'dimensions'
initstyle
'full cbmc'
'full cbmc'
initlattice
'simple cubic'
'simple cubic'
initmol
240
60
inix iniy iniz
8 8 7
4 4 4
hmatrix
29.90d0 0.0d0 0.0d0
0.0d0 29.90d0 0.0d0
0.0d0 0.0d0 29.90d0
121.82d0 0.0d0 0.0d0
0.0d0 121.82d0 0.0d0
0.0d0 0.0d0 121.82d0
pmvol
0.002d0
      pmvlpr
      1.0d0
      rmvol
      0.1d0
      tavol
      0.5d0
pmcb
0.354d0
      pmcbmt
      1.0d0
      pmall
      0.0d0
pmtracm
0.675d0
      pmtcmt
      1.0d0
      rmtrac
      0.5d0
      tatrac
      0.5d0
pmrotate
1.0d0
      pmromt
      1.0d0
      rmrot
      0.05d0
      tarot
      0.5d0
cbmc_formulation
'Martin and Frischknecht 2006'
cbmc_setting_style
'Martin and Frischknecht'
#
input_style
'basic connectivity map'
nunit
3
nmaxcbmc
3
lpdbnames
F
forcefield
'OPLS-1996'
charge_assignment
'bond increment'
unit ntype  qqatom
1 'Cl' -0.250d0
vibration
1
2
improper torsion
0
unit ntype  qqatom
2 'C' 0.500d0
vibration
2
1 3
improper torsion
0
unit ntype  qqatom
3 'Cl' -0.250d0
vibration
1
2
improper torsion
0
在towhee软件中运行时，outpu文件中出现这样的错误，
Building the input file for molecule type:    1
unit: 1 name:Cl
unit: 2 name:C
unit: 3 name:Cl
parameters not found for bond
atoms:          1  and:          2  vib:          1
names:
Cl
C
希望好心人帮忙指点一二