[gmx-users] About the use of Gromacs as polymeric membranes simulator

Inigo Garcia Yoldi garciayoldi at gmail.com
Mon Oct 13 18:16:06 CEST 2008

Dear Gromacs User.

I have recently started a project related with polymeric membranes
simulation for calculate some properties like the diffusion coefficient**,
permeability, solubility... The software that my group is using right now is
Accelrys "Materials Studio" but we have a serious lack of licenses for
massive calculation, then I have started to look for alternatives and I have
found Gromacs.

The point is that I have found all the Gromacs tutorials focused to the
usage as Protein Simulator and I would like to know if someone is using
gromacs as Polymer Simulator; if so I will be very grateful if he can help
me about some points:

1) How to define the fragments of a polymer pdb file?
2) What is the more convenient force field for dealing with polymers?

Any tutorial for the calculation of polymers in gromacs or any recomendation
about other software for this kind of simulation will be welcome.

Thanks in advance.,

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