Dear all,

I was wondering if one may obtain Gibbs free energy or any other free energies from NPT runs. NPT output (Dynamics Summary) reports Total Energy (which i believe is U, internal energy?) as well as Total entalphy. delta G = delta H - T delta (S). IS there any way to obtain delta(S), the entropy? 

I'm attempting to get a deeper insight into what proeprties may be computed from NVT or NPT runs. Could you please enlighten me on this? 

---- NPT Dynamics summary ----

Initial Final Average Std. Dev.
------- ----- ------- ---------
Tot. energy (kcal/mol)   -6737.913 -8771.107 -8788.165 65.916
Pot. energy (kcal/mol) -13365.876 -15388.994 -15416.478 80.480
Kin. energy (kcal/mol) 6627.963 6617.887 6628.314 51.820
Tot. enthalpy (kcal/mol) -51168.763 -8941.152 -8787.193 666.776
Temperature (K) 353.000 352.463 353.019 2.760
Pressure (GPa) -4.914 -0.017 0.000 0.068
Volume (A^3) 62820.676 69051.727 69370.440 639.296
Density (g/cm^3) 1.000 0.910 0.906 0.008

Truly appreciate your comments,

Yours,

Serene