Am 04.05.20 um 23:21 schrieb Jochen Hub:

Am 04.05.20 um 21:33 schrieb Zheng Ruan:

I'm trying to setup an antiparallel membrane system for CompEL simulation.
It is relatively straightforward to convert an existing single membrane
system to a parallel system by using

# gmx genconf -f system.gro -nbox 1 1 2 -o system.parallel.gro

However, is there an easy way to invert one of the membrane protein
configurations along with the membrane, water and ions?

You could try:

gmx editconf -rotate 90 0 0

Sorry, I meant of course editconf -rotate 180 0 0

You probably have to combine this with an editconf -translate, together with a manual extension of the box by 1-2 Angstroem to avoid overlapping water molecules at the box edge.


Cheers, Jochen


Prof. Dr. Jochen Hub
Theoretical Biophysics Group
Department of Physics, Saarland University
Campus E2 6, Zi. 4.11, 66123 Saarbruecken, Germany
Phone: +49 (0)681 302-2740
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