[gmx-users] .mdp file

[Andrea Muntean]

I thought so. Thank you very much!

Cheers
Andrea

2008/11/10 Justin A. Lemkul <jalemkul at vt.edu>:
>
>
> Andrea Muntean wrote:
>>
>> Hello there,
>>
>> I have a practical question regarding the mdp file, regardless the
>> system to simulate. Before I would run a md simulation, usually we
>> have to run grompp in order to preprocess the system. So I obtain,
>> among other files, the mdout.mdp, based on the input mdp file. My
>> question:
>>
>> If I want to run another simulation, with the same input, only with
>> small changes in the mdp file (like number of steps or so), do I have
>> to each time modify the input .mdp and run grompp, or is it enough if
>> I modify mdout.mdp?
>
> No.  The mdout.mdp file is output, a record of all the simulation
> parameters, including the ones you accepted as defaults by not explicitly
> entering into your grompp.mdp file (the input).  If you want to run
> different simulations, you need  to modify your input, or else these new
> parameters will never reach the .tpr file and you will be running the same
> thing over and over again.
>
> -Justin
>
>>
>> Best regards,
>> Andrea
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>
> --
> ========================================
>
> Justin A. Lemkul
> Graduate Research Assistant
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>
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