[gmx-users] trjconv and -pbc
j.marzinek10 at imperial.ac.uk
Thu Oct 27 12:11:29 CEST 2011
From: gmx-users-bounces at gromacs.org [gmx-users-bounces at gromacs.org] on behalf of lina [lina.lastname at gmail.com]
Sent: Thursday, October 27, 2011 10:47 AM
To: Discussion list for GROMACS users
Subject: [gmx-users] trjconv and -pbc
I have a problem using
trjconv_g -pbc nojump
trjconv_g -pbc nojump -center
I even tried the -pbc whole.
The system is protein with a small molecular, for the first time
period, when I checked on pymol.
they are together, but later they apart, after show cell, protein
inside the cell, while this small molecular outside,
I did not meet such issue before, it's used to be easy to fix the pbc
problem, but not this one. a bit surprise,
They are supposed to be together,
Thanks for any advice,
I am sure it will help. Follow the workflow!
Just use the trjconv -h to see each option.
Centre for Process Systems Engineering
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