chamber is having trouble reading a force constant. Unfortunately there's
no way of telling what line this failed on (and I'm not very familiar with
CHARMM file formats).
chamber is expecting the force constant to be the 3rd "word" on whatever
line it is parsing from -- can you see an instance where this is not the
case?
On Tue, Feb 19, 2013 at 4:07 PM, Sally Pias <sallypias.gmail.com> wrote:
> Hi everyone,
>
> I am getting an error from chamber when attempting to use the recently
> updated CHARMM lipid parameters (par_all36_lipid.prm). My understanding
> from following a previous thread in the Amber mailing list archive --
> "Problem with CHAMBER (for RNA molecule)" -- is that a formatting quirk
> within the par_all36_lipid.prm file might be involved. However, I have
> been unable to identify the precise problem.
>
> Here is the specific error:
> ...
> <get_bonded_params> 28 found bond CTL2 OSLP 1.430 340.000
> 9 15 15
> <get_bonded_params> 31 found bond OSLP PL 1.600 270.000
> 15 16 18
> <get_bonded_params> 32 found bond O2L PL 1.480 580.000
> 13 16 16
> <get_bonded_params> 33 found bond OHL PL 1.590 237.000
> 14 16 17
> <get_bonded_params> 42 found bond CTL1 CTL2 1.538 222.500
> 8 9 10
> <get_bonded_params> 44 found bond CTL2 CTL2 1.530 222.500
> 9 9 12
> <get_bonded_params> 45 found bond CTL2 CTL3 1.528 222.500
> 9 10 13
> At line 643 of file psfprm.F90
> Fortran runtime error: Bad value during floating point read
>
> Thanks in advance for any help!
>
> Sally
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>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Wed Feb 20 2013 - 05:30:02 PST
