Jason,
Thank you. Due to oversight I did not attach the script. I'm copying it below for easy reference. Is there something more that I should do under &pb? Can I use saltcon=x.xxx under &pb as well?
Thanks in advance
George
Input file for running PB and GB
&general
endframe=50, verbose=1,
# entropy=1,
/
&gb
igb=2, saltcon=0.100
/
&pb
istrng=0.100,
/
On Aug 10, 2011, at 11:04 PM, Jason Swails wrote:
> If you really want to analyze salt effects, you should use the nonlinear PB
> equation rather than GB, as it provides a better approximation.
>
> HTH,
> Jason
>
> On Wed, Aug 10, 2011 at 9:26 AM, George Tzotzos <gtzotzos.me.com> wrote:
>
>> I'm trying to analyse the effect of ionic strength on the Delta G of
>> binding of a protein-ligand complex.
>>
>> I've been trying to do this by changing saltcon in the script below from
>> 0.1 through to 0.8. I've observed little or no difference which does not
>> much experimental data.
>>
>> Is there something else I should be doing? Your advice will be much
>> appreciated.
>>
>> Regards
>>
>> George
>>
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>>
>
>
>
> --
> Jason M. Swails
> Quantum Theory Project,
> University of Florida
> Ph.D. Candidate
> 352-392-4032
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Received on Wed Aug 10 2011 - 16:30:04 PDT
