Hi,
We've been trying to prepare a system consisting of RNA strands for
simulation with the CHARMM27 nucleic acid force field.
Creation of a CHARMM .psf is successful.
However, when we try to generate a prmtop and inpcrd with CHAMBER, we are
running into problems.
When CHAMBER is run with a simple test case (2 strands of RNA and nothing
else) and using the standard CHARMM27 parameter and topolgy files as
follows:
chamber -top top_all27_na.rtf -param par_all27_na.prm -psf test.psf -crd
test.crd -p test.prmtop -inpcrd test.inpcrd -cmap
chamber gives the following error:
--- Found all nonbond parameters
At line 893 of file psfprm.F90
Fortran runtime error: Bad value during floating point read
Line 893 is a line for parsing dihedral parameters, reading the fifth
'word' [read(words(5) ...] in this section:
if(dihe_match(words(1:4)(1:idLen),attype_name(itt), &
attype_name(jtt),attype_name(ktt), &
attype_name(ltt))) then
read(words(5),'(g20.12)')pk00 !barrier height
read(words(6),'(i20)')ipn00 !perodicity
read(words(7),'(g20.12)')phase00 !phase angle
We aren't sure what is going wrong here.
As the above test uses the standard .prm and .rtf files that ship with
CHARMM, I think it is something that needs to be fixed in CHAMBER.
Thanks in advance for any help!
Marc
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Received on Fri Oct 26 2012 - 02:00:02 PDT
