Amber 20 / AmberTools21. on MacOS 11.6
The following script works fine
cat <<eof > mdin
minimize structure
&cntrl
imin=1, maxcyc=10000,ntmin=2,
cut=300.0, igb=0,
ntpr=10, ntx=1, ntb=0,
ntr=1, restraintmask='.1-22810',
restraint_wt=0.1,
&end
eof
sander -O -i mdin \
-c 2qmt.crd -p 2qmt.parm7 -ref 2qmt.crd -o 2QMT_MIN.out -r 2QMT_MIN.rst
BUT:
The following script starts but then stops w/o error message
cat<<EOF > mdin
md for gb1/opc
&cntrl
imin=0, maxcyc=500, ntmin=2, nscm=20000,
ntpr=10000, ntwx=1000, ntwprt=846, ntwr=1000000, cut=9., ioutfm=1, ntxo=2,
ntx=1, irest=0, tempi=0., temp0=274.,
ntt=0, gamma_ln=0.,
ntb=1, ntp=0, ntc=2, ntf=2, tol=0.0000001, barostat=2,
nstlim=5000000, dt=.001, ig=-1, ntave=0,
ntr=1, restraint_wt=0.1, restraintmask="!:NA,CL,WAT&!.H=",
/
&ewald
dsum_tol=0.000001,
/
EOF
sander -O -i mdin \
-p ../2qmt.parm7 -c ../2QMT_MIN.rst -ref 2QMT_MIN.rst -o 2QMT_MIN_MD1.out -r 2QMT_MIN_MD1.rst
Any ideas?
Erik Zuiderweg
Gelrestraat 17b
6585XW Mook, Nederland
0611154835
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Received on Sun Apr 10 2022 - 14:00:02 PDT
