[gmx-users] simulating multiple molecules in a box

ibrahim khalil ibrahim.khalil.chem at gmail.com
Sun Feb 2 20:29:25 CET 2014

hi, i am new to gromacs. i was trying simulate multiple (eg. 3 or 4 ) carbon
nanotubes in a single box. The way I am trying to do is …
1.	Take both pdb files, merge them(using pymol) according to my orientation
and create a single pdb file for the whole structure.
2.	Generate the gro and hence the topology file using the forecfield I used 
to simulate a single cnt. 
3.	Run the mdrun program.
I was wondering if there is anything wrong with this procedure. 
(I saw the posts for simulating multiple proteins in a single box and found
it suggests simulating different proteins separately and then creating their
topology files, converting them into .itp and then running the simulation)
Also I am having some problems with the bonds. Whenever the CNTs are a
little bit close[not too close to create a bond in between them], some
unwanted bonds between two CNTs are created.
it would be very nice if anyone could help me solve this problem.
Thanks for your time. 

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