Dear Users,
I am using SMD for bond breaking process. Firstly I did minimization using
DFTB and then heating and equlibration dynamics using QM/MM with DFTB.
After that I went for bond stretching. During SMD calculation, it runs fine
for 200 steps but stops suddenly without any error and it prints output for
SMD.txt for 200 steps. I am unable to figure out the problem. I am using
following input :
Equlibration using QM potential
&cntrl
imin=0, nstlim=500000,
dt=0.002, irest = 1, ntx = 7,
ntt=3, pres0 = 1.0, ntp = 1,temp0=300.0,
ntb=2,taup=2.0, ntr=1, restraint_wt=1000.0
ntf=2, ntc=2,restraintmask=':5960,6503',
cut=8.0, gamma_ln = 2.0,
ifqnt=1,
ntpr = 500, ntwr=500, ntwx = 500,
/
&qmmm
qmmask=':13',
qmcharge=-1,
qm_theory='DFTB',
qmcut=8.0,
writepdb = 1
/
ncsu_smd
output_file = 'smd.txt'
output_freq = 500
variable
type = DISTANCE ! Distance
i = (388,390)
path = (X,5.0)
harm = (50.0)
end variable
end ncsu_smd
I want to vary the distance between atoms 388 and 390 by 5 angs, but it
varies only for 1.47 to 1.49 angs. These atoms belong to residue 13 which
is in QM region.
I will be very much thankful if someone helps me to run it properly. Thanks
in advance.
Regards
Kshatresh
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Received on Tue Dec 30 2014 - 10:00:02 PST
