AMBER Archive (2003)

Subject: Re: AMBER: Big system in Gibbs

From: ENikitina (enikitina1_at_yandex.ru)
Date: Tue Jul 22 2003 - 10:40:07 CDT

Thank you,

>On Thu, Jul 17, 2003, ENikitina wrote:
>>
>> I have problem with free energy calculations in Gibbs. My system consists of
>> 17000 atoms and I can?t run my simulation because of problems with number of
>> non-bonded pairs.
>
>You will probably need to modify the sizes at the very top of gib.a, then
>recompile.

I've done this (made sizes as large as it was possible), but it didn't help. Is there any other way (parallel run or 64-bit)?

Thanks,
Ekaterina Nikitina

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