Re: AW: Energy minimization of membrane

From: Ajasja Ljubetič (ajasja.ljubetic_at_gmail.com)
Date: Fri Feb 03 2012 - 05:25:01 CST

Hi,

> I used CHARMM-GUI for building my membrane system.

Did you run the equlibration in CHARMM as well? If so, just open the
file step6.6_equilibration.str, where you have the box size (A, B, C) and
the FFT grid size information.
If you didn't run the equilibration in charm then look
into step5_assembly.str.

Usually I ignore the grid used by charmm and just set PMEGridSpacing to 1.0.

You might also want to use

useFlexibleCell yes
useConstantRatio yes

Best regards,
Ajasja

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