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



--
---------------------------------------------------
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/
---------------------------------------------------
--
Gromacs Users mailing list

* Please search the archive at 
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!

* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists

* For (un)subscribe requests visit
https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a 
mail to gmx-users-requ...@gromacs.org.

Reply via email to