Dear gromacs users: I am using following mdp file as input for simulating the system with NVE ensemble. But when i check the 'Total energy', it doesn't seems to remain constant and keep decreasing. I am also giving some part of my output. Thanks for your help Rama
title = Water box DEFINE = -DFLEXIBLE constraints = hbonds constraint_algorithm = shake integrator = md dt = 0.001 ; nsteps = 1500000 ; nstcomm = 100 nstlist = 10 ns_type = grid nstenergy = 5 nstlog = 0 nstvout = 5 nstxout = 5 nstxtcout = 0 xtc-precision = 100 nstfout = 0 coulombtype = shift fourierspacing = 0.135 pme_order = 4 vdwtype = switch rvdw = 1.0 rlist = 1.2 rcoulomb = 1.0 pbc = xyz fourier_nx = 0.0 fourier_ny = 0.0 fourier_nz = 0.0 ;Berendsen temperature coupling is on Tcoupl = no ; temperature bath (yes, no) tau_t = 0.1 tc-grps = system ref_t = 200 ;Berendsen Pressure coupling is on pcoupl = no ; pressure bath (yes, no) pcoupltype = isotropic tau_p = 0.5 compressibility = 4.5e-05 ref_p = 1.0 ;Generate velocities is on at 300K gen_vel = yes ; generate initial velocities gen_temp = 300.0 ; initial temperature gen_seed = 173529 ; random seed ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Output: "Total Energy" 0.000000 -59821.300781 0.005000 -59806.011719 0.010000 -59790.937500 0.015000 -59799.031250 0.020000 -59803.445312 0.025000 -59799.058594 0.030000 -59803.445312 0.035000 -59804.835938 0.040000 -59801.652344 0.045000 -59803.144531 0.050000 -59804.605469 0.055000 -59803.421875 0.060000 -59806.074219 0.065000 -59805.125000 0.070000 -59803.632812 0.075000 -59805.742188 0.080000 -59807.140625 0.085000 -59806.539062 0.090000 -59806.328125 0.095000 -59806.949219 0.100000 -59807.351562 0.105000 -59806.531250 0.110000 -59806.894531 0.115000 -59808.933594 0.120000 -59808.585938 0.125000 -59807.019531 0.130000 -59808.171875 0.135000 -59809.117188 0.140000 -59808.242188 0.145000 -59808.820312 0.150000 -59808.750000 0.155000 -59806.507812 0.160000 -59808.839844 0.165000 -59810.800781
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