[gmx-users] Re: GB parameter(s) missing or negative but they aint missing nor negative

[gpeters]

Justin Lemkul wrote
> On 1/1/13 1:31 PM, Gert Peters wrote:
>>
>> Anyone got a clue? I dont think I did something wrong as the implicit
>> solvation
>> model previously worked. All input is appreciated.
>>
> 
>  From the path you've written above, it seems to imply you are modifying
> the 
> gbsa.itp file in the source rather than the actual installed version.  Is
> that 
> the case?  If so, are you editing it prior to installation?  That's the
> only way 
> it will work, otherwise you need to make the changes in the amber03.ff 
> subdirectory in $GMXLIB (/path/to/your/gromacs/share/gromacs/top).
> 
> -Justin
> 
> You're absolutely right. Thank you very much. Stupid mistake.
> 
> Greetings,
> Gert
> 
> -- 
> ========================================
> 
> Justin A. Lemkul, Ph.D.
> Research Scientist
> 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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