[gmx-users] CHARMM GUI membrane builder's assembled output

Justin Lemkul jalemkul at vt.edu
Mon Sep 23 12:46:54 CEST 2019

On 9/19/19 2:24 PM, Yogesh Sharma wrote:
> Greetings,
> I used charmm gui's custom Membrane/protein builder to assemble components
> for MD simulation. It gave me equillibriated box. I am confused whether I
> should equllibriate box again or not? From which step should I start in
> Gromac,Energy minimization, equillibriation or Production MD?
CHARMM-GUI provides you with a series of input files for EM, 
equilibration, and production runs, as well as a README file that tells 
you what to do with them.



Justin A. Lemkul, Ph.D.
Assistant Professor
Office: 301 Fralin Hall
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Virginia Tech Department of Biochemistry
340 West Campus Dr.
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jalemkul at vt.edu | (540) 231-3129


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