[gmx-users] Umbrella_pull_simulation

[Justin A. Lemkul]

shahid nayeem wrote:
> My system is a  protein-protein complex. After pulling I selected 
> windows at 0.1nm from an initial COM distance of 3.65nm to 5.7nm and 
> thereafter windows at 0.2nm spacing was selected  upto 7.5nm. In each 
> window 10ns MD was done and g_wham command was run neglecting the fist 
> 1ns run for equilibriation.

OK, so how did you decide that 10 ns was sufficient in each window?

-Justin

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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