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.
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Sun Apr 22 2007 - 06:07:47 PDT
