Am 04.05.20 um 23:21 schrieb Jochen Hub:
Am 04.05.20 um 21:33 schrieb Zheng Ruan:
Hi,
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.
Jochen
Cheers, Jochen
Thanks,
Zheng
--
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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
https://biophys.uni-saarland.de/
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