[gmx-users] Unit cell box around membrane

daniel depope nevjernik at gmail.com
Fri Sep 6 17:10:46 CEST 2019

Hi gromacs users

Two cases, same question:

1. I used charm-gui builder to build membrane. But final file has no
information of unit cell and its dimensions.  How to set unit cell vectors
which fit membrane perfectly?

2. I have .pdb file of (soluted) membrane, but x,y unit cell dimensions
doesn't fit around membrane.
Picture: shorturl.at/krAQW .
I can manually set dimensions of unit cell, measuring most distant molecule
coordinate, but I'm not sure if that is correct approach?

Question: Are there any way to set dimensions of unit cell which fit
perfectly around x,y coordinates of membrane? I made a lot of various
trials with no succes.

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