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