[gmx-users] charged pdbs from a trajectory

Andrea Carotti and.carotti at farmchim.uniba.it
Tue Nov 9 09:56:59 CET 2004

Hi Marc,
    probably you can do it with two steps with the gromacs tools:
1) extract the pdbs separately from the trajectory
2) use editconf with the option -grasp or -mead to store the charges in each 
pdb (with a foreach script)


----- Original Message ----- 
From: "Marc Bruning" <bruning at mpghdb.desy.de>
To: <gmx-users at gromacs.org>
Sent: Monday, November 08, 2004 5:02 PM
Subject: [gmx-users] charged pdbs from a trajectory

> hello,
> is there a program to dump pdbs from a gromacs trajectory containing the
> charges used in the simulation??
> thanks for any help,
> marc bruning
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