[gmx-users] bus error / opps, sorry david, sent reply to ur private inbox by accidnet
kai.zhuang at gmail.com
Thu Jul 14 21:44:09 CEST 2005
i solved the problem (i think i did) by cut and paste the ligand and
receptor into two seperate files, did seperate pdb2gmx, then merged
the gro files and top files later.
why does this work? i didn't make any modification to the structure,
only pdb2gmx-ed them in parts.
also, if my topology file is one master.top linking two itp files:
ligand.itp and receptor.itp, what do i do with the pres.itp generated
by pdb2gmx? how do i merge them?
On 7/13/05, David <spoel at xray.bmc.uu.se> wrote:
> 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
BioMedical Engineering @ University of Toronto
kai dot zhuang at gmail dot com
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