Amber crd file type? Proper format
zack.te... at gmail.com
Fri Jun 25 18:01:20 CEST 2010
I am sure I'm missing something simple here, but I cannot get cp2k to
read in my coordinates from an Amber restart file.
I'm curious as to what the authors mean "COORD_FILE_FORMAT CRD"
because when I try and load a valid .mdcrd or .rstrt file from an
Amber calculation I get the following error:
*** 11:39:26 ERRORL2 in cp_parser_methods:parser_get_integer
*** 0 err=-300 An integer type object was expected,
*** ' line: 1 col: 1
The 28.9722114 is the first number in the .mdcrd file.
Why would it be expecting an integer? All crd files start with the
coordinates (real numbers). If I try the .rstrt file which has an
integer (the total number of atoms present) I get the following error:
*** 11:49:41 ERRORL2 in atoms_input:read_atoms_input processor
*** err=-300 condition FAILED at line
Here is my SubSys input:
ABC 19.6207740 19.9210482 19.6524523
CONN_FILE NAME /cp2k/water/tp3.prmtop
Thank you in advance!
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