Hi,
In converting my CHARMM format input files to AMBER format using
CHAMBER I come across the following error:
"At line 586 of file _psfprm.f
Fortran runtime error: Bad value during floating point read"
line 586 is in the BONDS section of GET BONDED_PARAMS section of _psfprm.f:
"read(words(3),'(g20.12)')rk0(itt,jtt)"
I assume this error means that a floating point number was expected in
the parameter file
and an integer or a string was found instead, but I can't find the culprit.
The parameter file I'm using is an adjusted version the
par_all22_prot.inp distributed with charmm but
I can't see any discrepancies in format in the BONDS sections.
I set up the system in CHARMM and used the following command to run chamber:
"chamber -top top_all22_O2Mb.inp -param par_all22_O2Mb.inp -psf
ido_oxyapo.psf -crd ido_oxyapo.crd -p ido_oxyapo.prmtop -inpcrd
ido_oxyapo.inpcrd -nocmap -box 92.28 77.6 90.63"
If anyone thinks they can help I can send you all the input files.
Thanks in advance,
Patrick von Glehn
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Received on Wed Jul 27 2011 - 04:30:03 PDT
