[gmx-users] polymer simulation

konradpi at poczta.onet.pl konradpi at poczta.onet.pl
Thu Jun 26 14:13:00 CEST 2003

Hello all,
I use gromacs for my polymer simulations and have two questions about that:
- does anyone know good parameters for poly-alkylo-thiophenes, especially for sulfur in thiophene ring and the connection between ring and alkyl.
- providing I have got right parameters for one mer, what is the common way to generate a topology for polymer (20-mers eg). I tried to develop my own itp file for one mer and a generator, that duplicates it, but it is not easy. Would it be easier to create a new residue and use pdb2gmx? (In manual I was discouraged about that)

thanks for any help
Konrad Piwowarczyk
Faculty of Physics and Nuclear Techniques
AGH University of Science and Technology, Kraków Poland

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