All,
I am attempting to calculate a QM/MM trajectory with Sander (released with Ambertools14) using SCC-DFTB to represent the quantum region. The trajectory successfully integrates for about 250 steps and then the program appears to hang without exiting or producing any error messages. Is anyone familiar with this sort of error? I appreciate any assistance that can be offered. My input control file to Sander can be found below.
Jamin Perry
input file
##########################
300K constant temp QMMMMD
&cntrl
imin=0, ntb=0
cut=9999.0, ntc=1, ntb=0,igb=0,
tempi=300.0, temp0=300.0,
ntt=3, gamma_ln=5.0,
nstlim=500000, dt=0.001,
ntwx=100,ifqnt=1
/
&qmmm
qmmask=' .%Zn,hz,oh,os| :BPY ',
qmcharge=4
qm_theory='dftb',
dftb_ disper=0,
dftb_telec=300,
qmshake=0,
/
##########################
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Received on Sun Nov 09 2014 - 14:30:02 PST
