simultaneous simulation for protein in water and SMD

From: amit banerjee (
Date: Thu Oct 03 2013 - 07:33:04 CDT

Dear Friends,                    I have a query regarding running simulation of a protein in water and performing SMD concurrently. Although, i  was able to run individual simulation, first protein in water sphere/water box followed by SMD. Both the simulation was tested in quad core linux and windows system successfully. For  1ns simulation it took long time for each case. I would like to know in a quad core single system (linux/windows) is it possible concurrently running both the simulations, i.e.,  protein in water and SMD,  by altering the configuration file. My objective is to shorten the time period for overall simulations. Any helpful suggestion will be appreciated, suggestions with some .conf file in this regard will be additionally helpful for me. looking forward for your suggestions. Amit K. Banerjee Indian Institute of Chemical Technology, India.

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