[gmx-users] Surface Energy calculation of polymeric materials

[Maria Luisa]

Dear users,
I did simulations with Gromacs on different polymeric materials in contact
with salt solutions of NaCl.
In particular I performed crystallization tests and now I'd like to find
an energy parameter that could justify different behavior of systems
studied in nucleation time and also in crystallization growth.
What kind of calculation or command do you suggest to me? In particular
I'd like to individuate an energy factor of polymeric surfaces, that
implied changes in simulations.

Maria Luisa


Maria Luisa Perrotta
Ph.D Student, CNR-ITM
via P.Bucci, 87036 Rende (Cs)
Italy
email: ml.perrotta at itm.cnr.it