Dear Amber Users,
I am trying to perform a few ps heating. I have the prmtop, heat.in, and
restart file which seem to look fine. However the heating simulation doesn't
work and the final files are not generated (no output). I have been trying
to rectify it but I seem to be going wrong somewhere. Can someone please
help me and let me where I might be going wrong?
Many thanks,
Jagdeesh
./sander.MPI -O -i heat_143d.in -o heat_143d.out -p 143d_sol.prmtop -c
min_143d.rst -r heat_143d.rst -x heat_143d.mdcrd -ref min_143d.rst
*heat_143d.in*
&cntrl
imin=0,irest=0,ntx=1,
nstlim=50000,dt=0.002,
ntc=2,ntf=2,
cut=10.0, ntb=1,
ntpr=500, ntwx=500,
ntt=3, gamma_ln=1.0,
tempi=0.0, temp0=300.0,
ntr=1, restraintmask=':1-22',
restraint_wt=1.0,
nmropt=1
/
&wt TYPE='TEMP0', istep1=0, istep2=25000,
value1=0.1, value2=300.0, /
&wt TYPE='END' /
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Received on Sat Jun 19 2010 - 23:30:03 PDT
