[gmx-users] v-rescale - harmonic oscillator

Hi, I did some experiments with a harmonic oscillator (diatomic molecule without charge en LJ parameters) using the v-rescale thermostat. First I ran a simulation in the NVE ensemble with a time-step of 0.0001ps, total energy was constant here. Then I tried simulating the system with the

RE: [gmx-users] v-rescale - harmonic oscillator

@gromacs.org Date: Thu, 7 May 2009 09:02:52 +0200 Subject: [gmx-users] v-rescale - harmonic oscillator Hi, I did some experiments with a harmonic oscillator (diatomic molecule without charge en LJ parameters) using the v-rescale thermostat. First I ran a simulation in the NVE ensemble

[gmx-users] v-rescale - harmonic oscillator

the current implementation does not work well. Bussi mailed me a proper implementation that I will put in when I have time. Berk From: servaas.michielssens at student.kuleuven.be To: gmx-users at gromacs.org Date: Thu, 7 May 2009 09:02:52 +0200 Subject: [gmx-users] v-rescale

RE: [gmx-users] v-rescale - harmonic oscillator

:03:30 +0200 Subject: [gmx-users] v-rescale - harmonic oscillator Hi, It is just a diatomic molecule without other interactions (so only bonded interaction, LJ=0 and charges=0 on the atoms). What other details would you like to know? Should I send you the tpr file? Servaas Hi