[gmx-users] MD workstation

[Hadházi Ádám]

The systems are kind of mix:

MD:
smallest system: 25k atoms, spc/tip3p, 2fs/4fs, NPT, simulation time:
500-1000ns
biggest system: 150k atoms, spc/tip3p, 2fs/4fs, NPT, simulation time:
100-1000ns

FEP (free energy perturbation): ligand functional group mutation
25k-150k atoms, in complex and in water simulations, production simulation:
5ns for each lambda window (number of windows: 12)


2014-10-16 20:54 GMT+10:00 Mirco Wahab <mirco.wahab at chemie.tu-freiberg.de>:

> On 16.10.2014 12:02, Hadházi Ádám wrote:
>
>> Dear GMX Stuff and Users,
>> I am planning to buy a new MD workstation with 4 GPU (GTX 780 or 970) or 3
>> GPU (GTX 980) for 4000$.
>> Could you recommend me a setup for this machine?
>> 1 or 2 CPU is necessary? 32/64 GB memory? Cooling? Power?
>>
>
> - What system (size, type, natoms) do you plan to simulate?
>
> - Do you have to run *only one single simulation* over long time
>   or *some similar simulations* with similar parameters?
>
>
> Regards
>
> M.
>
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