Hi,
I am following QMMMMD tutorial online to do a regular protein test job. However,
I found my system Density and Volume increase linearly after several ps simulation.
And the temp is stable at around 350 K on average, rather than the expected 300 K.
I guess my system is blowing up. Here I post my production run input file,
===================
300K constant temp QMMMMD
&cntrl
imin=0, ntb=2,
cut=8.0, ntc=2, ntf=2,
tempi=300.0, temp0=300.0,
ntt=3, gamma_ln=1,
ntp=1, taup=2.0,pres0=1,
nstlim=5000, dt=0.002,
ntpr=10, ntwx=10,ifqnt=1
/
&qmmm
qmmask=':1',
qmcharge=0,
qmtheory=1,
qmshake=1,
qm_ewald=1, qm_pme=1
/
=====================
Is this because my simulation is not long enough, or maybe I should do energy minimization more properly?
Thanks,
Yao
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Received on Fri Oct 14 2011 - 13:00:04 PDT
