[gmx-users] mdp file of membrane simulation

[Mijiddorj Batsaikhan]

Thank you very much.

*(1)*
Which one is suitable the following 2 examples for energy groups in my mdp
file?

*Example 1*

energygrps = Protein Membrane
energy grps = r_1 Membrane
energygrps = r_2 Membrane
...
energygrps = r_N Membrane

*Example 2*
energygrps = Protein Membrane r_1 r_2 ... r_N


*(2)* -mdrerun is how faster than original md simulation?

Best regards,

Mijiddorj


> ----------------------------------------------------------------------
>
> Message: 1
> Date: Wed, 12 Oct 2016 11:07:46 +0530
> From: Nikhil Maroli <scinikhil at gmail.com>
> To: gromacs.org_gmx-users at maillist.sys.kth.se
> Subject: Re: [gmx-users] mdp file of membrane simulation
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>
> Hi,
> You need to find the resname/index name for the individual component,it
> depends on your system. add those names in energygps and do mdrerun
> You can find for
>
> PROT-LIPID
> PROT-MOLECULE
> PROT-REST/WATER
> LIPID-MOLECULE
> so on