running simulations on different machines with different versions of NAMD

From: Puspita Halder (
Date: Fri Jun 15 2012 - 01:29:59 CDT

Dear All,

I was doing high temperature protein unfolding simulations in our CPU-based
i686 GNU/LINUX machine by using NAMD_2.7_LINUX-x86 version for the last
few months. Recently, we are using GPU-based x86_64 GNU/LINUX workstation
in our lab for running the similat type of simulations using
NAMD_2.9_Linux-x86_64-multicore-CUDA version.

My question is : should I expect different extent/pattern of unfolding by
running the same simulation in these two different computer systems? If so,
what is the reason behind it? Should I use the same machine for the entire
unfolding simulations?

Thanks for your help in advance.

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