Dear users,I'm simulating a box of cyclohexane (GROMOS 53a6, 512 molecules, 298K, compressibility=11.2 10-5 bar-,1 tau_p=0.5 ps, no constraints on bonds). After equilibration and NPT simulation, the system reaches the proper density reported for the model (791g/L). When I switch to a stochastic integrator (with inverse friction coeff. tau_t=0.2 ps) the density rapidly falls to about 765g/L, the potential energy increases, while temperature and pressure fluctuate much more around their specified values. I intend to use this box of cyclohexane for solvation free energy calculations. Can anyone explain what is going on?
Thanks in advance
Aymeric
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