[gmx-users] CCl4 parameters problem

[Justin A. Lemkul]

Hongyan Xiao wrote:
> Hi, all gmx-users,
>  
> I obtained the gromos96.1 itp file of CCl_ 4 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 CCl_4 parameters again and did not find the parameter 
> lost. I want to know why the warning occurs?
>  

If you're working with the .top, what you've shown is not complete (at the very 
least, it is missing a call to #include "ffG53a6.itp."  What actually 
corresponds to line 25?  What would the manual indicate about the contents of 
such a line?

-Justin

> I hope for your help! Thanks!
>  
> H. Y. Xiao
> 
>  
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php

-- 
========================================

Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

========================================