[gmx-users] Maximal nrexcl

[cynthiahong1983]

Thanks Francis.
This sounds a good and feasible alternative.
Bingster

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An alternative is to rerun for each individual chain and calculate their
intra-molecular energy.

Francis
On Jan 21, 2014 10:33 AM, "cynthiahong1983" <cynthiahong1983 at aliyun.com>
wrote:

> Dear All,
>
>
> Does anyone know whether there is a maximal limit for nrexcl?
>
>
> I tried to calculate the intermolecular energy
> between polymeric molecules through "mdrun -rerun" and a large "nrexcl".
>  But when the molecule becomes very long e.g. having ~ 20 bonds in the
> backbone and I set nrexcl = 20 , grompp became very slowly and just
> terminated in error like "4210 terminated" (the number changed each time
>  when it failed.)
>
>
> Someone ever met with similar situations?
>
>
> Thanks
>
>
> Bingster
>
>
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