AMBER Archive (2007)

Subject: AMBER: restraint value: written but none specified

From: Ben Sattelle (ben.sattelle_at_postgrad.manchester.ac.uk)
Date: Fri Apr 20 2007 - 15:42:56 CDT


Dear list,

output includes a restraint value although none were specified (ntr=0),

here is the input ...

 100ps nve heating
 &cntrl
   imin=0,
   ntr=0,

   nstlim=100000,
   nscm=1000,

   ntx=1,
   irest=0,

   ntb=1,
   ntp=0,
   ntt=3,
   gamma_ln=1.0,

   tempi=0.0,
   temp0=300.0,

   dt=0.001,
   nrespa=1,

   ntc=2,
   ntf=2,
   noshakemask=":ox",

   ntwr=1000,
   ntwx=1000,
   ntwe=1000,
   ntpr=1000,

   cut=9.0,

   icfe=1,
   clambda=0.0000,
   klambda=1,
 /

... and a snip of the output from this run ...

------------------------------------------------------------------------------

 NSTEP = 10000 TIME(PS) = 10.000 TEMP(K) = 296.35 PRESS = 0.0
 Etot = -36816.2273 EKtot = 9550.5507 EPtot = -46366.7780
 BOND = 413.0173 ANGLE = 1028.1702 DIHED = 1456.0272
 1-4 NB = 519.1487 1-4 EEL = 7453.1005 VDWAALS = 5308.8982
 EELEC = -62545.1802 EHBOND = 0.0000 RESTRAINT = 0.0402
 EAMBER (non-restraint) = -46366.8182
 DV/DL = 133.4734
 Ewald error estimate: 0.9724E-04
 ------------------------------------------------------------------------------

`EAMBER (non-restraint)` and `RESTRAINT` values have not been written to output
for previous runs using this input, any feedback on possible reasons for this
gratefully recieved. Best wishes, Ben.

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