Dear all,
here is my input file for heating of my system of fixed surface, water and
polymer and also
the end of the output file (the full output file is attached). At this
stage calculation crashed probably because of some syntax
error in my input file. It seems that the belly atoms are not read
properly ... I already tried to experiment with order
of &wt and RES block, but if I switch it, Amber read in properly the belly
resid/atoms but ignores &wt block so the simulation started
at 373K. So please if someone see some obvious mistake in my input file
please let me know.
Thanks a lot in advance !
Best wishes,
Marek
----------INPUT FILE
&cntrl
imin=0,
irest=0,
ntx=1,
nstlim=50000,
dt=0.00025,
ntc=2,ntf=2,
cut=8.0, ntb=1,
ntpr=5000,
ntwx=5000,
ntt=1,
tempi=0.0,
temp0=373.0,
nmropt=1,
ibelly = 1,
/
&wt TYPE='TEMP0', istep1=0, istep2=25000,
value1=0.1, value2=373.0, /
&wt TYPE='END'
/
RES 5505 15418
END
END
-------END OF OUTPUT FILE
| MPI Timing options:
| profile_mpi = 0
Warning: Although EWALD will work with belly
(for equilibration), it is not strictly correct!
LOADING THE BELLY ATOMS AS GROUPS
----- READING GROUP 1; TITLE:
RES 5505 15418
Number of atoms in this group = 0
----- READING GROUP 1; TITLE:
END
rfree: End of file on unit 5
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Received on Wed Aug 18 2010 - 14:00:04 PDT
