[gmx-users] How to build a topology file of Gromacs for a system contains two graphene sheet?

Mostafa Fakhraee fakhraee.mostafa1 at gmail.com
Wed Jan 17 19:33:05 CET 2018


I want to create a topology. top file of gromacs package for a system
containing two graphene sheet. Does anyone know how can I make that?
Also, I have some questions as follows:
1- Is it need to assign [pair] directive for such system?
2- Are these two sheets should be considered as one compound and two
residues or not?

-- 
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 Best Regards,
 Mostafa Fakhraee
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 PhD Student of Physical Chemistry,
 Department of Chemistry,
 Sharif University of Technology, Tehran, Iran.
 Official Email: mostafa_fakhraee at ch.sharif.ir <mostafa.fakhraee at yahoo.com>
 Email: mostafa.fakhraee at yahoo.com
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