Dear AMber users,
I have been running some MD simulations and I just realized that the
equilibration runs are not being completed. Instead they appear to b
just canceled without any warning or error.
nstlim is set to 250000, and the last print out is done for example at
105000.
Any idea what might be going wrong? The consecutive production run
starts fine, but of course at different starting times depending on the
length of the previous equilibration.
Here is the input file:
100 ps NPT equilibration for 40 A
Constant pressure constant temperature production run
&cntrl
nstlim=250000, dt=0.002, ntx=1, irest=0, ntpr=5000, ntwr=5000, ntwx=0,
tempi=0.0, temp0=300.0, ntt=3, gamma_ln=5.0, tautp=2.0, cut=8.,
ntb=2, ntp=1,
ntc=2, ntf=2, tol=0.000001,
nmropt = 1, ioutfm = 1,
&end
&ewald
dsum_tol=0.000001,
/
&wt
type='END',
&end
DISANG=disang.40
Note: ig = -1. Setting random seed to 918652 based on wallclock time in
microseconds.
-------------------------
The last print out reads this:
NSTEP = 105000 TIME(PS) = 210.000 TEMP(K) = 301.69 PRESS =
-51.2
Etot = -154333.0068 EKtot = 39629.2422 EPtot =
-193962.2490
BOND = 1286.3834 ANGLE = 3286.3140 DIHED = 5478.7889
1-4 NB = 1478.0926 1-4 EEL = 18800.2459 VDWAALS = 23333.4598
EELEC = -247625.5494 EHBOND = 0.0000 RESTRAINT =
0.0158
EAMBER (non-restraint) = -193962.2648
EKCMT = 17267.8494 VIRIAL = 17979.7511 VOLUME =
643904.2607
Density =
1.0187
------------------------------------------------------------------------------
NMR restraints: Bond = 0.016 Angle = 0.000 Torsion = 0.000
===============================================================================
--
M.Sc. Andreas Tosstorff
Lehrstuhl für Pharmazeutische Technologie und Biopharmazie
Department Pharmazie
LMU München
Butenandtstr. 5-13 ( Haus B)
81377 München
Germany
Tel.: +49 89 2180 77059
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Received on Thu Dec 15 2016 - 07:00:03 PST
