[gmx-users] CCl4 parameters problem

[Hongyan Xiao]

Hi, all gmx-users,
 
I obtained the gromos96.1 itp file of CCl4 from the PRODRG program and I 
modified it to agree with the ffG53a6.itp force field parameters. Please see 
the following,
 
[ moleculetype ]
; Name nrexcl
CL4      3
 
[ atoms ]
;   nr      type  resnr resid  atom  cgnr   charge     mass
     1     CLCL4     1  CL4     CL1     1   -0.062  35.4530
     2      CCL4     1  CL4      CT     1    0.248  12.0110
     3     CLCL4     1  CL4     CL4     1   -0.062  35.4530
     4     CLCL4     1  CL4     CL2     1   -0.062  35.4530
     5     CLCL4     1  CL4     CL3     1   -0.062  35.4530
 
[ bonds ]
; ai  aj  fu    c0, c1, ...
   2   1   2    0.176   8100000.0    0.176   8100000.0 ;    CT  CL1
   2   3   2    0.176   8100000.0    0.176   8100000.0 ;    CT  CL4
   2   4   2    0.176   8100000.0    0.176   8100000.0 ;    CT  CL2
   2   5   2    0.176   8100000.0    0.176   8100000.0 ;    CT  CL3
 
[ pairs ]
; ai  aj  fu    c0, c1, ...
 
[ angles ]
; ai  aj  ak  fu    c0, c1, ...
   1   2   3   2    109.5       618.0    109.5       618.0 ;   CL1   CT  CL4
   1   2   4   2    109.5       618.0    109.5       618.0 ;   CL1   CT  CL2
   1   2   5   2    109.5       618.0    109.5       618.0 ;   CL1   CT  CL3
   3   2   4   2    109.5       618.0    109.5       618.0 ;   CL4   CT  CL2
   3   2   5   2    109.5       618.0    109.5       618.0 ;   CL4   CT  CL3
   4   2   5   2    109.5       618.0    109.5       618.0 ;   CL2   CT  CL3
 
[ dihedrals ]
; ai  aj  ak  al  fu    c0, c1, m, ...
   2   1   3   4   2     35.3  334.8       35.3  334.8   ; imp    CT  CL1  
CL4  CL2
 
However, when I ran the grompp program, it pointed out the following the 
warning 
 
WARNING 1 [file ccl4.top, line 25]:
  Too few parameters on line (source file toppush.c, line 1499)
 
I had a check the CCl4 parameters again and did not find the parameter lost. 
I want to know why the warning occurs?
 
I hope for your help! Thanks!
 
H. Y. Xiao

 
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