Hi to all,
I tried to perform minimization on a protein. My input file is as below:
Protein initial minimization with 8A cutoff
&cntrl
imin = 1,
ncyc = 500,
maxcyc = 1000,
ntr = 1,
ntb = 1,
cut = 8.0,
ntpr = 50,
/
keep protein fixed with restraint
500.0
RES 1 668
END
END
/
The sander command was:
sander -O -i min1a1.in -o min1a1.out -p prot_solv.prmtop -c prot_solv.inpcrd -r min1a1.rst -ref prot_solv.inpcrd
It didn't proceed, and gave this response:
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
[unset]: aborting job:
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
When I checked the .out file, it showed these messages:
5. REFERENCE ATOM COORDINATES
----- READING GROUP 1; TITLE:
rfree: Error decoding variable 1 3 from:
keep
this indicates that your input contains
incorrect information
field 1 was supposed to
have a (1=character, 2=integer, 3=decimal) value
Would anyone tell me what is this means and what am i suppose to do to make it right? Did I use the correct input file?
Thanks in advance
Zalikha Ibrahim
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Aug 10 2012 - 01:30:07 PDT
