[gmx-users] mdrun -rerun with gmx3.2 and gmx3.3

X.Periole X.Periole at rug.nl
Wed Mar 22 20:57:35 CET 2006


>> My conclusion so far is that trr file must be used for 
>>rerun (we learn
>> every day, isn't it fabulous !)
>> and I do not see the bug you pointed out but probably 
>>due to the system
>> I run !!
> Well, that sounds like good news.

If we accept to not understand why you got a different
result, yes. At least I can rerun my simulations with more
confidence !!

> I am not surprised that the reduced precision 
>trajectories give you
> big energy differences with -rerun. LJ and bonded 
>energies are very
> sensitive to the distances between atoms.
> It's possible the reason you didn't see the bug with 3.2 
>was that your
> box size is the same for both of your tpr files and your 
> trajectory, in which case this would cause no problems 
>(the bug was
> that mdrun failed to update the box sizes from the 
>trajectory rather
> than the tpr file, but if the box sizes are the same 
>this would make
> no difference).

The box is not the same, I choose it different to check !
But ok, I happy that it works that way but I still wonder
why !!

Thanks for your time,

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