[gmx-users] bus error / opps, sorry david, sent reply to ur private inbox by accidnet
spoel at xray.bmc.uu.se
Wed Jul 13 22:00:07 CEST 2005
On Wed, 2005-07-13 at 15:48 -0400, Kai Zhuang wrote:
> anyway you can help me without having the pdb file?
> i'm bound by contract with another group to not share the file
> can you just give me some ideas on where to look?
I suspect that the pdb file is corrupt, e.g. has tabs instead of spaces.
Try viewing it with rasmol or something like that.
> On 7/13/05, David <spoel at xray.bmc.uu.se> wrote:
> > On Wed, 2005-07-13 at 15:07 -0400, Kai Zhuang wrote:
> > > i get an bus error on a mutated ligand/receptor binding system while
> > > doing pdb2gmx.
> > >
> > > i have concluded that the problem has nothing to do with my mutation
> > > of the original structure. i have no idea what's going on, -debug
> > > flag does not result in anything different
> > >
> > > the error log shows as this:
> > > Linking CYS-6 SG-41 and CYS-11 SG-74...
> > > Linking CYS-7 SG-47 and CYS-28 SG-220...
> > > Linking CYS-20 SG-152 and CYS-40 SG-310...
> > > There are 75 donors and 77 acceptors
> > > There are 104 hydrogen bonds
> > > Will use HISB for residue 26
> > > Will use HISB for residue 31
> > > Checking for duplicate atoms....
> > > deleting duplicate atom O ASN 21 ch A pdb nr 312
> > > deleting duplicate atom O THR 51 ch A pdb nr 474
> > > Now there are 403 atoms
> > > Bus error
> > Plz send me the pdb file.
> > >
> > > ps.
> > > david,
> > > sorry about sending emails to your private inbox,
> > > i didn't realize Gmail's reply function toss mails to private mailbox
> > > instead of the list
> > --
> > David.
> > ________________________________________________________________________
> > David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
> > Dept. of Cell and Molecular Biology, Uppsala University.
> > Husargatan 3, Box 596, 75124 Uppsala, Sweden
> > phone: 46 18 471 4205 fax: 46 18 511 755
> > spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
> > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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