[gmx-users] How to combine two gro files in one big file

[VANDANA KUMARI]

Hi Yan,

You can do it by converting your both gro file into pdb files and concatenating both  pdb files into one file . and you can convert pdb into gro using editconf
steps are as follows:

1. editconf -f 1.gro -o 1.pdb
2. editconf -f 2.gro -o 2.pdb

3. cat 1.pdb 2.pdb > both.pdb

you need to delete unnecessary line i.e. CRYST1 or END from you both.pdb file

4. editconf -f both.pdb -o both.gro


--
Vandana Kumari
________________________________
From: gmx-users-bounces at gromacs.org [gmx-users-bounces at gromacs.org] on behalf of Yan Gao [y1gao at ucsd.edu]
Sent: Tuesday, May 25, 2010 5:33 PM
To: Discussion list for GROMACS users
Subject: [gmx-users] How to combine two gro files in one big file

Hi there,

I want to simulate two molecules which are identical, and one is rotated/translated from another. I have the gro file for one molecule.

I tried editconf, which helped manipulate the molecule. Then I want to combine it with the original gro file, so that the two identical molecules are placed in one file. I searched the manual but could not find a proper command. Could anyone help? Thanks.

--
Yan
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