[gmx-users] temperature coupling strength

Deal all, Is there any practical approach to choose the right temperature coupling strength for a simulation? For example, if a system behaves differently with weak coupling and strong coupling, which result I should trust? Also, I thought giving a very weak nose-hoover thermostat coupling woul

[gmx-users] Relationship between temperature, molecular velocity, and intramolecular potential

Hello all, Recently, I got weird results from my simulations. My NVT system contains about 300 molecules, which are looks similar to the C60 fullerenes but a little bit modified. I simulated them with two conditions: 1) constrained bonds 2) harmonic bonds The problem is this: When I measured