Dear gmx-users, I am currently trying to simulate a thermalized wall of coarse-grained particles. I model the wall in the framework of the bead on spring approach. The wall molecules are defined as dimers :
[ moleculetype ] ; molname nrexcl ROCK 1 [ atoms ] ;id type resnr residu atom cgnr charge 1 PRC 1 ROCK PRC 1 0 2 FRC 1 ROCK FRC 2 0 [bonds] ; i j funct length force.c. 1 2 1 0.0 1000 And then the beads of one type (FRC) are defined to be fixed and no thermostat is applied to them. There are no interactions between the particles in the system (ensemble of ideal harmonic oscillators): energygrps = FRC PRC tcoupl = v-rescale tc-grps = PRC FRC tau_t = 0.5 0 ref_t = 300 0 freezegrps = FRC freezedim = Y Y Y energygrp_excl = FRC FRC FRC PRC PRC PRC The problem I have is that when I build the velocity distribution for the mobile particles (atom type PRC), the distribution does not correspond to the Maxwell's distribution (is shifted to the left). Am I missing something very basic? In my previous simulations for the same system but using another MD code with stochastic (DPD) thermostat the Maxwellian distribution was reproduced without any problem. Many thanks in advance, Mikhail
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