[gmx-users] MD simulations with multiple structures

[Justin A. Lemkul]

pawan raghav wrote:
> Dear Justin,
>  
> I want to know about
> 1. How to run MD simulations with multiple structures?
> 

Place whatever components you need in the box with editconf, genconf, etc. and 
run the simulation.  There's really nothing special about having more than one 
structure (I'm assuming protein?) in a single unit cell.  Usually such a system 
can be built entirely with editconf - define the box, use -center, -translate, 
and/or -rotate to position your molecules and proceed.

-Justin

> -- 
> Pawan
> 

-- 
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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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