Dear amber users,
I am running QMMM module implemented in the
Amber 11 package. Here is my input md.in file
imin=0,irest=1,ntx=5,
nstlim=25000,dt=0.001,
ntc=2,ntf=2,
cut=10, ntb=2, ntp=1, taup=1.0,
ntpr=50, ntwx=50,
ntt=3, gamma_ln=2.0,
temp0=300.0,
ifqnt=1,
/
&qmmm
qmmask=":18-20,39-41,60-62",
qmcharge=-5,
qm_theory="PM3",
qmcut=10.0,
qmshake=0,
writepdb=1,
/
I am using PM3 theory for quantum calculations. Do PM3 method account the
dispersion effect (electron correlation functions) to model long range
interactions??
To be more specific while dealing with DNA, PM3 methods includes the
base-pair stacking interaction energies??
Thanks in advance..
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Received on Mon Aug 18 2014 - 10:30:02 PDT
