[gmx-users] solvent implicit error

[Justin A. Lemkul]

cesteban at unsl.edu.ar wrote:
> Hi All
> I am trying analyze the dynamics of polymer of GlcN residues using ffG53a6
> force field. I included in toplogy file the follow  sentence:
> 
> ;Include GB Parameters
> [ implicit_genborn_params ]
> #include "mypath/MYgbsa.itp"
> 
>  The MYgbsa.itp is :
> 
> ; atype      sar      st     pi       gbr       hct
> CH1          0.18     1      1.276    0.190     0.72 ; C
> CH2          0.18     1      1.276    0.190     0.72 ; C
> H            0.1      1      1        0.115     0.85 ; H
> N            0.155    1      1.028    0.17063   0.79 ; N
> OA           0.15     1      0.926    0.148     0.85 ; O
> 
> When I run grompp  I have this error:
> 
> 
> -------------------------------------------------------
> Program grompp, VERSION 4.5.3
> Source code file: topio.c, line: 660
> 
> Fatal error:
> Syntax error - File test.top, line 12325
> Last line read:
> '[ implicit_genborn_params ]'
> Invalid order for directive implicit_genborn_params
> For more information and tips for troubleshooting, please check the GROMACS
> website at http://www.gromacs.org/Documentation/Errors
> -------------------------------------------------------

Something is out of order in your topology.

http://www.gromacs.org/Documentation/Errors#Invalid_order_for_directive_xxx

See Chapter 5 of the manual.  If you need further guidance, please post a 
relevant snippet of the .top before and after the #include statement shown to 
provide context.

-Justin

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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