[gmx-users] Simple L-J Particles' simulation for two type of atoms

[Albert Sun]

Dear David and Users,
 
I read chapter 5 a few times on .top file, but still can not solve my problem after added in another type of atom C into the .top file, The error messabe: "Moleculetype Argon contains no atoms". 
my .top is as below :

[defaults ]

; nb-function combinationrule

1     2

[ atomtypes ]

; type mass charge ptype sig eps

AR  12.011      0.0    A      0.23402E-02     0.33740E-05 

C     12.011     0.0    A       0.23402E-02     0.33740E-05 

[ nonbond_params ]

; i   j func   c6   c12

AR  AR  1     0.22317e-02    0.74158E-06 

C    C    1      0.22317e-02    0.74158E-06 

C   AR   1     0.22317e-02     0.74158E-06 

[ pairtypes ]

; i   j   func    c6   c12

AR  AR   1     0.22317e-02      0.74158E-06 

 C    C    1      0.22317e-02     0.74158E-06 

C   AR    1      0.22317e-02     0.74158E-06 

[ moleculetype ]

; molname nrexcl

Argon  1

Carbon 1

[ atoms ]

; id at type res nr residu name at name cg nr

1  AR  1  Argon  AR 1 

2  C  1  Carbon  C  1

[ system ]

; systemname

Argon&Carbon

[ molecules ]

; molecule number

Argon 1000

Carbon 729

Would appreciate if you could tell me where is the problem?

Thanks in advance!

Albert

 




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