On Thu, Jun 15, 2017, co nguyentruong wrote:
> > >
> > > possible FAILURE: check campTI.out.dif
> > > /home/co/programinstall/amber/Amber14install/amber14/test/pmemdTI/campTI
> > > 365,368c365,368
> > > < Etot = 0. EKtot = 0. EPtot = 4.3929
> > > < BOND = 36.5819 ANGLE = -2.5879 DIHED =
> > > -0.5307
> > > < 1-4 NB = -0.0292 1-4 EEL = -85.1242 VDWAALS =
> > > 2.5131
> > > < EELEC = 53.5699 EHBOND = 0. RESTRAINT = 0.
> > > ---
> > >> Etot = 0. EKtot = 0. EPtot = 0.
> > >> BOND = 0. ANGLE = 0. DIHED = 0.
> > >> 1-4 NB = 0. 1-4 EEL = 0. VDWAALS = 0.
> > >> EELEC = 0. EHBOND = 0. RESTRAINT = 0.
> > > 371d370
> > > < DV/DL = 4.3929
Look at the actual output files: are these differences coming up during the
simulation itself, or just in the RMS averages printed at the end? I seem to
(vaguely) remember something like the latter.
And, of course, if you are not planning TI calculations, then problems
reported here should not interfere with your work.
....dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Jun 15 2017 - 08:30:03 PDT
