It looks like something went wrong with your topology file. It's trying to
read an integer where it's clearly finding something else instead. If you
send your prmtop, we may be able to take a look at it and find out what's
happening.
HTH,
Jason
2011/10/21 Fabrício Bracht <bracht.iq.ufrj.br>
> Hi, I'trying to set up a protein for molecular dynamics simulation.
> Following advice from Amber11 manual : (igb=2 and 5) are newer, but
> appear to give significant improvements and are recommended
> for most projects (certainly for peptides or proteins). I decided to
> include "set default PBradii bondi" when preparing my files using
> tleap. The simulations worked fine before I tried this extra PBradii
> stuff, but now sander and pmemd.cuda aren't even running. As soon as I
> type the input line, an error comes out on screen. This is what comes
> out for pmemd.cuda:
> At line 301 of file prmtop_dat.f90 (unit = 8, file = 'protein.prmtop')
> Fortran runtime error: Bad value during integer read
> And this is what comes out for sander:
> At line 500 of file _rdparm.f (unit = 8, file = 'protein.prmtop')
> Fortran runtime error: Bad value during integer read
>
> Any help on the problem would be appreciated.
> Thank you
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Oct 20 2011 - 21:30:04 PDT
