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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