are the energies in the MD all ok? the temperature is pretty high.
Harianto Tjong wrote:
> Dr. Walker & Dr. Simmerling,
> You're right, I got **** in my restart files, I will use IWRAP=1 from
> those points of simulations.
> I'm thinking another way to solve this problem: can one run a short
> minimization then a good restart file is created?
> Thanks for the quick answer!
> Best regards,
> Harianto.
>
> Ross Walker wrote:
>
>> I suspect that your system is diffusing too far such that the
>> coordinates no
>> longer fit in the space allocated in the restrt file. Check the
>> restrt file,
>> you will probably see lines with ***'s in them. If you are not
>> interested in
>> measuring diffusion coefficients then you can set IWRAP=1 in your input
>> file. This will wrap all coordinates back to the central box rather than
>> tracking the original molecule. This way you shouldn't come accross this
>> problem.
>>
>> All the best
>> Ross
>>
>> /\
>> \/
>> |\oss Walker
>>
>> | Department of Molecular Biology TPC15 |
>> | The Scripps Research Institute |
>> | Tel: +1 858 784 8889 | EMail:- ross.rosswalker.co.uk |
>> | http://www.rosswalker.co.uk | PGP Key available on request |
>>
>>
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Received on Tue Jul 05 2005 - 22:53:00 PDT
