<div>Dear users,</div>
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<div>for test purposes in order to set up a bigger system, I try to run NVE simulations of SPC water, but the energy increases very rapidely. My guess is that the cutoffs I use are not good for water. I that the case ( I would be grateful for a good reference for suitable SPC water parameters) or do I miss something else?</div>
<div>My parameter file for the NVE is:</div>
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<div>title = NVE<br>cpp = /lib/cpp<br>integrator = md</div>
<div>dt = 0.002 ; ps ! = 2 fs<br>nsteps = 50000 ; total 100 ps</div>
<div>nstxout = 5000<br>nstvout = 5000<br>nstxtcout = 0<br>nstlog = 5000<br>nstenergy = 5000</div>
<div>nstlist = 10<br>ns_type = grid<br>rlist = 1.1</div>
<div><br>unconstrained-start = yes<br>constraints = all-bonds<br>constraint_algorithm = shake<br>shake_tol = 0.0001</div>
<div>;VdW<br>vdwtype = Switch<br>rvdw = 1.0 ; rvdw+ (0.1:0.3)= rlist<br>rvdw_switch = 0.9</div>
<div>gen_vel = no ; yes<br>gen_temp = 300<br>gen_seed = -1</div>
<div>;Temperature coupling<br>tc_grps = system<br>tcoupl = no ;nose-hoover<br>tau_t = 0.1<br>ref_t = 300</div>
<div>;Pressure coupling<br>pcoupl = no</div>
<div>optimize_fft = yes<br></div>
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<div>Any suggesions are really welcome.</div>
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<div>Thank you.</div>
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<div>Regards,</div>
<div>Andrea Muntean</div>