[gmx-users] why do I have a "pressure scaling more than 1%" warning?
nicolis at guideo.fr
nicolis at guideo.fr
Thu Dec 13 20:11:59 CET 2001
I run a MD on a small (18 atoms) drug in a 5x5x5 box with 4125 SPC waters.
I minimised with integrator=steep for 500 steps (yelding an energy of -218745)
and then launched an mdrun with integrator=md and dt=0.002.
After 188 steps I begin to see warnings:
Step 188 Warning: pressure scaling more than 1%, mu: 0.98803 0.98803 0.98803
that continue to appear every 2 to 5 steps.
I run with:
Tcoupl = berendsen
tc-grps = TLF SOL
tau_t = 0.1 0.1
ref_t = 300 300
Pcoupl = berendsen
Pcoupltype = isotropic
tau_p = 0.5
compressibility = 4.5e-5
ref_p = 1.0
I tried to begin with or without initial velocities but it makes no difference.
Is it a serious problem? And how to avoid it?
Thanks
Yiannis
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