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yangxinyeah

铜虫 (小有名气)

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虫号: 1127193
注册: 2010-10-20
专业: 化学

[求助] 在Towhee中用TraPPE-EH力场模拟benzene的VLE曲线已有1人参与

大家好：

最近我用Towhee软件在模拟苯的气液平衡数据时发现只能选择TraPPE-UA力场。TraPPE-EH力场中只定义了CO2和N2。所以我在参数文件中把Siepmann的苯的TraPPE-EH力场数据增加进去。并且在input文件中也定义了苯的链接信息。但是程序报错，请问论坛里哪位高手知道这个怎么解决吗？小女子在此拜谢了。还请大家帮我吧。

报错信息为：
input_style: advanced connectivity map
nunit:          12
nmaxcbmc:          12
lpdbnames:  F
using the TraPPE-EH  force field
charge_assignment: bond increment
improper_assignment: none
match_style: standard
Building the input file for molecule type:    1
unit: 1 name:Caro
Mismatch of strings in buildmolec
Expected String: unit
Found String: impr
Fatal error, quitting.

我的输入文件：
inputformat
'Towhee'
ensemble
'nvt'
temperature
520.0d0
nmolty
1
nmolectyp
250
numboxes
2
stepstyle
'cycles'
nstep
20000
printfreq
2000
blocksize
4000
moviefreq
4000
backupfreq
4000
runoutput
'full'
pdb_output_freq
4000
loutdft
.false.
loutlammps
.false.
loutdlpoly
.false.
pressurefreq
10
trmaxdispfreq
200
volmaxdispfreq
200
potentialstyle
'internal'
ffnumber
1
ff_filename
/home/liuxd/towhee-7.1.0/ForceFields/towhee_ff_TraPPE-EH
classical_potential
'Lennard-Jones'
classical_mixrule
'Lorentz-Berthelot'
lshift
.false.
ltailc
.true.
rmin
0.6d0
rcut
14.0d0
rcutin
10.0d0
electrostatic_form
'coulomb'
coulombstyle
'ewald_fixed_kmax'
kalp
5.6d0
kmax
8
dielect
1.0d0
linit
.true.
initboxtype
'dimensions'
initstyle
'full cbmc'
'full cbmc'
initlattice
'simple cubic'
'simple cubic'
initmol
210
40
inix iniy iniz
8 8 7
4 4 4
hmatrix
30.0d0 0.0d0 0.0d0
0.0d0 30.0d0 0.0d0
0.0d0 0.0d0 30.0d0
60.d0 0.0d0 0.0d0
0.0d0  60.d0 0.0d0
0.0d0 0.0d0  60.d0
pmvol
0.002d0
      pmvlpr
      1.0d0
      rmvol
      0.1d0
      tavol
      0.5d0
pmcell
0.0d0
      pmcellpr
      1.0d0
      pmcellpt
      0.5d0
      rmcell
      1.0d0
      tacell
      0.5d0
pm2boxrbswap
0.0d0
      pm2rbswmt
      1.0d0
      pm2rbswpr
      1.0d0
pm2boxcbswap
0.01d0
      pm2cbswmt
      1.0d0
      pm2cbswpr
      1.0d0
pm1boxcbswap
0.0d0
      pm1cbswmt
      1.0d0
pmcb
0.4d0
      pmcbmt
      1.0d0
      pmall
      0.0d0
pmtracm
0.7d0
      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'
#trappe-EH benzene
input_style
'advanced connectivity map'
nunit
12
nmaxcbmc
12
lpdbnames
F
forcefield
'TraPPE-EH'
charge_assignment
'bond increment'
improper_assignment
'none'
match_style
'standard'
unit ntype
1 'Caro'
vibration
3
2 'aromatic'
6 'aromatic'
7 'single'
improper torsion
0
unit ntype
2 'Caro'
vibration
3
1 'aromatic'
3 'aromatic'
8 'single'
improper torsion
0
unit ntype
3 'Caro'
vibration
3
2 'aromatic'
4 'aromatic'
9 'single'
improper torsion
0
unit ntype
4 'Caro'
vibration
3
3 'aromatic'
5 'aromatic'
10 'single'
improper torsion
0
unit ntype
5 'Caro'
vibration
3
4 'aromatic'
6 'aromatic'
11 'single'
improper torsion
0
unit ntype
6 'Caro'
vibration
3
5 'aromatic'
1 'aromatic'
12 'single'
improper torsion
0
unit ntype
7 'Haro'
vibration
1
1 'single'
improper torsion
0
unit ntype
8 'Haro'
vibration
1
2 'single'
improper torsion
0
unit ntype
9 'Haro'
vibration
1
3 'single'
improper torsion
0
unit ntype
10 'Haro'
vibration
1
4 'single'
improper torsion
0
unit ntype
11 'Haro'
vibration
1
5 'single'
improper torsion
0
unit ntype
12 'Haro'
vibration
1
6 'single'
improper torsion
0

修改后的力场文件：
towhee_ff Version
      15
Number of Nonbonded Types
         6
Potential Type
Lennard-Jones
Classical Mixrule
Lorentz-Berthelot
Atom Type Number
         1
Nonbond Coefficients
0.2800000000E+01
0.2700000000E+02
0.0000000000E+00
0.0000000000E+00
Mass
0.1201100000E+02
Element
C
Bond Pattern
null
Base Charge
0.0000000000E+00
Polarizability
0.1000000000E+01
Force Field Name
TraPPE-EH
Atom Names
C_co2
C_co2
C_co2
none
Atom Type Number
         2
Nonbond Coefficients
0.3050000000E+01
0.7900000000E+02
0.0000000000E+00
0.0000000000E+00
Mass
0.1599900000E+02
Element
O
Bond Pattern
null
Base Charge
0.0000000000E+00
Polarizability
0.1000000000E+01
Force Field Name
TraPPE-EH
Atom Names
O_co2
O_co2
O_co2
none
Atom Type Number
         3
Nonbond Coefficients
0.3310000000E+01
0.3600000000E+02
0.0000000000E+00
0.0000000000E+00
Mass
0.1400700000E+02
Element
N
Bond Pattern
null
Base Charge
0.0000000000E+00
Polarizability
0.1000000000E+01
Force Field Name
TraPPE-EH
Atom Names
N_n2
N_n2
N_n2
none
Atom Type Number
         4
Nonbond Coefficients
0.0000000000E+00
0.0000000000E+00
0.0000000000E+00
0.0000000000E+00
Mass
0.0000000000E+00
Element
-
Bond Pattern
null
Base Charge
0.0000000000E+00
Polarizability
0.1000000000E+01
Force Field Name
TraPPE-EH
Atom Names
COM_n2
COM_n2
COM_n2
none
Atom Type Number
         5
Nonbond Coefficients
0.3600000000E+01
0.3070000000E+02
0.0000000000E+00
0.0000000000E+00
Mass
0.1201100000E+02
Element
C
Bond Pattern
null
Base Charge
0.0000000000E+00
Polarizability
0.1000000000E+01
Force Field Name
TraPPE-EH
Atom Names
Caro
Caro
Caro
none
Atom Type Number
         6
Nonbond Coefficients
0.2360000000E+01
0.2545000000E+02
0.0000000000E+00
0.0000000000E+00
Mass
0.1007900000E+01
Element
H
Bond Pattern
null
Base Charge
0.0000000000E+00
Polarizability
0.1000000000E+01
Force Field Name
TraPPE-EH
Atom Names
Haro
Haro
Haro
none
Number of Bonded Terms
         4
Bond Type Number
         1
Bond Style
         1
Bond Coefficients
0.1160000000E+01
Vibration Order
wild
Force Field Name
TraPPE-EH
Number of Atoms with Same Parameters
         1
Atom Names
C_co2    O_co2
Bond Type Number
         2
Bond Style
         1
Bond Coefficients
0.5500000000E+00
Vibration Order
wild
Force Field Name
TraPPE-EH
Number of Atoms with Same Parameters
         1
Atom Names
N_n2    COM_n2
Bond Type Number
         3
Bond Style
         1
Bond Coefficients
0.1080000000E+01
Vibration Order
wild
Force Field Name
TraPPE-EH
Number of Atoms with Same Parameters
         1
Atom Names
Caro    Haro
Bond Type Number
         4
Bond Style
         1
Bond Coefficients
0.1392000000E+01
Vibration Order
wild
Force Field Name
TraPPE-EH
Number of Atoms with Same Parameters
         1
Atom Names
Caro    Caro
Number of Angle Terms
         2
Angle Type Number
         1
Angle Style
         0
Angle Coefficients
0.1800000000E+03
0.1000000000E-04
Angle Order
wild
Force Field Name
TraPPE-EH
Number of Atoms with Same Parameters
         2
Atom Names
O_co2    C_co2    O_co2
N_n2    COM_n2    N_n2
Angle Type Number
         2
Angle Style
         0
Angle Coefficients
0.1200000000E+03
0.1000000000E-04
Angle Order
wild
Force Field Name
TraPPE-EH
Number of Atoms with Same Parameters
         3
Atom Names
Caro    Caro    Caro
Haro    Caro    Haro
Caro    Caro    Haro
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
         4
Bond Increment Type Number
         1
Bond Increment Value
-0.3500000000E+00
Bond Increment Order
wild
Force Field Name
TraPPE-EH
Atom Names
O_co2    C_co2
Bond Increment Type Number
         2
Bond Increment Value
-0.4820000000E+00
Bond Increment Order
wild
Force Field Name
TraPPE-EH
Atom Names
N_n2    COM_n2
Bond Increment Type Number
         3
Bond Increment Value
0.0000000000E+00
Bond Increment Order
wild
Force Field Name
TraPPE-UA
Atom Names
Caro    Caro
Bond Increment Type Number
         4
Bond Increment Value
-0.9500000000E+00
Bond Increment Order
wild
Force Field Name
TraPPE-UA
Atom Names
Caro    Haro

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