Re: [ESPResSo] Bug in tab.h?

[Zunjing Wang]

On Fri, July 24, 2009 4:29 pm, Jacob Kirkensgaard wrote:
> hi salvador/zunjing
>
> I looked at it again: wasn't the bug Zunjing mentioned only in the
> tabulated bonded interactions, and not the non-bonded? If so, then it
> wouldn't affect what you mention Salvador (I guess)? Can you comment
> Zunjing...
>
Yes, the bug I mentioned is only in the tabulated bonded interactions. For
the non-boned tabulated one, I did not look at it in detail.

Zunjing

>
> If so, the problem might be in the ljcos2 - some time ago Ira Cooke
> wrote this to me:
>
>> <<
>> The lj-cos2 potential is an
>> alternative way to describe the potentials (ie using a formula instead of
>> a lookup table).  Ben Reynolds (still working with Markus Deserno)
>> implemented it and it might work properly now .. but then again it might
>> not work .. I haven't tested it so I wouldn't use it.
>>>>
>
>
> Does anyone know if this potential is working properly???
>
>
> best, Jacob
>
>
>
>
>
> On Jul 24, 2009, at 9:38 PM, Salvador Herrera Velarde wrote:
>
>
>> Hello,
>>
>>
>> Some days ago I sent an email asking for help to clarificate  the
>> proper way to calculate the surface tension of a simple membrane.  could
>> anybody confirm the ideas and formula that I wrote in that email?
>>
>> Besides, I also commented about some discrepancies in the results
>> for a simple bilayer membrane using tabulated potentials and analytical
>> potentials.
>>
>> Kindly, Zunjing suggested the possible existence of a bug in tab.h
>> and how to fix it. So, I recompiled ESPResSO with the " new " tab.h, but
>> I still have different results.  I would like to know if
>> somebody has a similar experiencie ?  is there a bug in tab.h? Perhaps
>> someone could take a look to my scritps?
>>
>> Thanks a lot,
>>
>>
>> Salvador
>>
>>
>>
>> _______________________________________________
>> ESPResSo mailing list
>> address@hidden
>> https://fias.uni-frankfurt.de/mailman/listinfo/espresso
>>
>
> _______________________________________________
> ESPResSo mailing list
> address@hidden
> https://fias.uni-frankfurt.de/mailman/listinfo/espresso
>
>


*******************************
Dr. Zun-Jing Wang
Dept. Phys.
Carnegie Mellon University
Tel:   412-268-2771
Fax:   412-681-0648
Eamil: address@hidden
*******************************