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Srinivasan ekambaram

Max. time required for 100ns simulation -gromacs

Hi,

I first thank you all for providing the easy online use of gromacs to all the world wide researchers. Im currently using the gromacs program to perform the simulation for my protein with 153 aminoacids with two metal ions. How could I provide the maximum time required to for this simulation and what is the maximum no cpus that i could use to perform my simulation......thanks in advance ..

 

with regards,

Srinivasan Ekambaram

Research Associate

VIT University

Vellore, INDIA.     

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    Feng Chen

    Hi Srinivasan,

    First of all, we thank you for your notes.

    To answer your question, the current cpu and walltime limits are 144(cores) and 2160(mins) respectively. Anything beyond that,for example to run longer jobs,  you will have to adopt the Gromacs built-in checkpoint/restart capability.

    In the meantime, please let us know if there’s anything else we can be of service.

    Best,

    Kevin Chen

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