Dear Sir, I want to calculate virial, hence pressure. PV=NKT-1/3 * < sum of (r * f)> where r is displacement and f is internal force. Now, how can I proceed? 1. g_traj -f name.trr -af gives me force and each velocity with time? Now, question, is the force given in data is only due to internal force or total force on each atom? Am I right if I use this force and position of the atom to calculate virial.
2. If I am wrong, then please tell me how I can calculate Virial, and hence pressure. 3. I saw that g_energy -f name.edr -vis gives pressure, virial and all the stuffs. I want to know that how I can calculate it myself. 4. Can you tell me how I can calculate pressure change with z - axis where I am simulating Bilayer Membrane. Thanking You, Anirban
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