The workstation I have been using takes up nearly 15-20 days for a SPC model simulation. Also, I could not run in the HPC's as my simulation generates huge amount of data (which takes up lot of memory). So, I am planning to buy a system to run simulations in my home itself. Suggest me the best specifications I would require?
PS: I already have one PC with 4 GB RAM with Intel core 2 duo. Can I add an external workstation motherboard?
Dear Santosh
HPC is always the best version for the extensive simulations. For example, my laptop configuration: i5core, 4 Gb RAM, 500 Gb HD but in my laptop I prepare just simulation systems and run very short simulation. Buying better laptop doesn't solve your problem.
The second option is: you can control inputs in .mdp file. see below;
; OUTPUT CONTROL OPTIONS
nstxout = 500000
nstvout = 500000
nstfout = 500000
nstlog = 500000
nstenergy = 50000
nstxtcout = 50000
xtc_precision = 10000
Using those options gromacs writes very less data on the disk you can check it on HPC.
If you have a question just let me know.
Cheers
I
Tell me your existing motherboard details ?
intel core 2 duo processor is not at all good for simulations (in fact for normal use also). I can give you two suggestion by knowing your motherboard
1 . get a GPU card
it will come around 40-50k
2 change your processor to i7 or intel Xeon if MB supports.
RAM is sufficient if you can get GPU card
For me also the same, Please let me know about the configuration of computer for performing protein -ligand complex simulations and free energy calculations in gromacs.
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