Dear Amber users:
I ran a 100ps MD two times. During MD running, the energy summaries
were output to the output file. I checked the output file with 'more'
and 'tail'. After the MD finished, the summaries were gone in the output
file. There is no any output in the .out file. BUt the restrt and mdcrd
files were both output normally. The mdin file worked correctly for
previous MD run. What caused the problem?
Thanks! -----Youyi
This is the input file:
&cntrl
nmropt = 0,
ntx = 5, irest = 1, ntrx = 1, ntxo = 1,
ntpr = 1000, ntwx = 1000, ntwv = 0, ntwe = 0,
ntf = 1, ntb = 0,
cut = 13.0, nsnb = 10, dielc=4.0
ibelly = 0, ntr = 0,
imin = 0,
nstlim = 100000,
nscm = 500,
dt = 0.001,
temp0 = 300.0, tempi = 300.0,
heat = 0.0,
ntt = 1,
tautp = 2.0,
vlimit = 20.0,
ntc = 1, tol = 0.00001,
&end
&ewald
eedmeth=5,
&end
Received on Mon May 12 2003 - 19:53:02 PDT
