[gmx-users] construction of homopolymer from non-standard monomers in gromacs

Иимяа Фаамиилиияа aabr at mail.ru
Wed Mar 28 17:12:23 CEST 2012


I am trying construct  homopolymer from non-standard  monomers .

I have pdb, itp and gro files for monomer and constructed pdb file for polymer. 
I can put them in corresponding  top/forcefield.ff directory.

But how I can get itp and gro files for polymer (for example, for 3-mer in simplest case)?

How Gromacs knows which atoms are "head" and "tail" atoms for connection of monomers 
into polymer (like in "Material Studio")?

Thank you in advance.


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