[gmx-users] merge many boxes

FLOR MARTINI flormartini at yahoo.com.ar
Wed Jan 16 17:46:08 CET 2013

You should try packmol software. You will need to use a pdb formats, but then you transform to .gro with pdb2gmx. It´s free and very easy to use.


Dra.M.Florencia Martini
Cátedra de Farmacotecnia II
Facultad de Farmacia y Bioquímica
Universidad de Buenos Aires
Junín 956 6º (1113)
TE: 54 011 4964-8273

 De: Kieu Thu Nguyen <kieuthu2212 at gmail.com>
Para: Discussion list for GROMACS users <gmx-users at gromacs.org> 
Enviado: miércoles, 16 de enero de 2013 13:09
Asunto: [gmx-users] merge many boxes
Dear All,

I want to merge two or many boxes with the same size into one new box. The
size of new box is not a multiples of old box size. And the molecules that
overlap have to be removed. In Gromacs, are there any tool for my problem ?

Thanks in advance !
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