[gmx-users] surface energy for polymer boxes

[Maria Luisa]

Dear users,
I have a question. I simulated different box with a polymer (PVDF) and
water/salt (NaCl) solution. I would like to know if there's a method to
calculate a value of a surface energy of my polymer.
I tried to use the command gmx energy for the calculation of the surface
tension, after two equilibration (steepest descent and conjugate
gradient), but I don't understand exactly values I achieve and why in some
case they are negative.
I wait for a response

best whishes
Maria Luisa


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