Included the input files, and shell script. First go Energy Minimization
files, the others two are MD files.
Grzegorz
::::::::::::::
em.sh
::::::::::::::
#!/bin/csh
#
#
mpirun -np 1 $AMBERHOME/exe/sander -O \
-i test_em.inp -o test_em.out \
-p dGG.top -c dGG.crd \
-r test_em.rst -e test_em.ene
::::::::::::::
test_em.inp
::::::::::::::
# EM test
#
&cntrl
imin=1, cut=8.,
scnb=2.0, scee=1.2, idiel=1,
maxcyc=5000, ntmin=0,
ntb=0,
&end
===============================
::::::::::::::
test.sh
::::::::::::::
#!/bin/csh
#
mpirun -np 1 $AMBERHOME/exe/sander -O \
-i test1.inp -o test1.out \
-p parm-triarg.top -c parm-triarg.crd \
-r test1.rst -e test1.ene \
-x test1.xyz -v test1.vel
::::::::::::::
test1.inp
::::::::::::::
# MD test
#
#
&cntrl
timlim=999999., imin=0, nmropt=1,
irest=0, init=3,
ntwx=200, ntwv=200, ntwe=200,
ntwxm=0, ntwvm=0, ntwem=0,
ntf=2, ntb=0, idiel=1,
cut=8., scnb=2.0, scee=1.2,
dt=0.002, nrun=1, nstlim=1000,
ntt=1,
ntc=2,
ntp=0,
&end
&wt type='TEMP0', istep1=0, istep2=1000, value1=0., value2=50., &end
&wt type='END' &end
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Received on Mon May 23 2005 - 09:53:02 PDT
