Dear Amber users and developers:
when I use "chamber" program to convert psf and pdb files
to inpcrd and prmtop files, it gives an error message "Bad value during
floating point read ". The command is:
* chamber \
-top top_all27_prot_na_mod.inp \
-param par_all27_prot_na.prm\
-psf no_solvent_ion_chm_1.psf -nocmap\
-crd no_solvent_ion.pdb \
-p prmtop \
-inpcrd inpcrd -verbose*
**
the stdout gives following message:
* PSF input parsing summary
===========================================================*
* Number of PSF flags found: 1*
* Number of atoms found: 14987
Number of residues found: 917*
* Number of bonds found: 15228
Number of angles found: 27554
Number of dihedrals found: 40327
Number of impropers found: 2434*
* Number of donors found: 0
Number of acceptors found: 0
Number of explicit nonbonded exclusions found: 0*
* Number of groups found: 1
Number of ST2 waters found: 0*
*===========================================================*
* --- Found all ATOM TYPES in topology file*
* --- Found all nonbond parameters
At line 847 of file _psfprm.f
Fortran runtime error: Bad value during floating point read*
**
and the last several lines of output file using ' -verbose' option are
----
*Processing dihedral type number:
198
type: ON6B CN7 CN8B
HN8
Has it already been assigned?
F
Selecting parameter from param
file:
type: HN8 CN8B CN7
ON6B
periodicity,height,phase: 1 0.195
0.000
Is this selected parameter a wildcard?
F
**Assigning this
parameter
Currently assigned
parameters:
periodicity,height,phase: 1 0.195
0.000
Finished processing dihedral type number: 198*
----
at line 847 of _psfprm.f which is to read the parameter of dihedral. From
the output file, it seems that chamber can process diheral information. So
I don't understand the occurred error message. Would you like to give me
some help? Thank you very much!
Yours Sincerely,
Duan Baogen
Beijing Computational Science Research Center
**
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Received on Fri Oct 19 2012 - 06:00:05 PDT
