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


--
========================================

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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