Dear all,
I am trying to simulate a protein with 6 chains. Everything goes fine up to
1 ns. From approximately 1.5 ns onwards, 3 chains are missing from the
coordinates.
Could anybody explain the possible reasons behind this?
Here is the input file:
###
NPT_MD Simulation of protein
&cntrl
imin = 0,
irest = 1,
ntx = 5,
nstlim = 500000,
dt = 0.002,
nscm = 1000,
ntc = 2,
ntf = 2,
ntb = 2,
ntp = 1,
taup = 1.0,
cut = 10.0,
ntpr = 1000, ntwx = 500, ntwr=1000,
ntt = 1,
tautp = 5.0,
temp0 = 300.0,
iwrap = 1,
ioutfm = 1,
/
###
regards,
harsh
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Received on Tue Oct 21 2014 - 01:00:02 PDT
