I want to do a simulation with position restraints using the flag ntr =
1. At the same time I would like to gradually increase the temperature
during the simulation. For this I used the type=`TEMP0` input but
apparently it does not work with the flag ntr=1 or the group definition.
Can anyone help me? Here`s the input:
cat << eof1 > insert7_400step.in
# heating to 400 K stepwise with constant pressure
&cntrl
ntx=7, irest=0, ntpr=50, ntwr=1000, iwrap=0, ntwx=250,
ntf=2, ntc=2, tol=0.00000001, ntb=2, igb=0,
ntr=1,
nstlim=10000, dt=0.0005,
tempi=300, tautp=0.1
ntt=1,
ntp=1, pres0=1.0, taup=0.2
&end
&wt
type='TEMP0', istep1=0, istep2=1000, value1=300, value2=320,
&end
&wt
type='TEMP0', istep1=1001, istep2=4000, value1=320, value2=340,
&end
&wt
type='TEMP0', istep1=4001, istep2=6000, value1=340, value2=360,
&end
&wt
type='TEMP0', istep1=6001, istep2=8000, value1=360, value2=380,
&end
&wt
type='TEMP0', istep1=8001, istep2=10000, value1=380, value2=400,
&end
&wt
type='END'
&end
# Group definition
50.0
RES 1 7
RES 27 33
END
END
eof1
/usr/local/amber_pgf/exe/sander -O -i insert7_400step.in -o
insert7_400step.out -p insert7.parm -c insert7_2eq17.xyz -ref
insert7_2eq17.xyz -r insert7_400step.xyz -x insert7_400step.crd
Christine Bathelt
Received on Fri Sep 21 2001 - 09:24:57 PDT
