Re: [AMBER] loadmol2 Segmentation fault

From: FyD <fyd.q4md-forcefieldtools.org>
Date: Tue, 13 Apr 2010 12:30:40 +0200

Dear Rui Li,

> I am a beginner.
> When I using loadmol2 to load the unit (TUTORIAL B4), I get this
> error message:
>
>> SUS = loadmol2 sustiva.mol2
> Loading Mol2 file: ./sustiva.mol2
> Reading MOLECULE named SUS
> tleap: line 8: 30878 Segmentation fault
> /package/chem/amber10/exe/teLeap
> -I/package/chem/amber10/dat/leap/prep
> -I/package/chem/amber10/dat/leap/lib
> -I/package/chem/amber10/dat/leap/parm
> -I/package/chem/amber10/dat/leap/cmd $*
>
> Do you know what is wrong and how to solve it?

I wonder if the format of the mol2 file you load in LEaP is correct:
This 999 residue number seems suspicious...

1) See the web site of Tripos:
http://tripos.com/index.php?family=modules,SimplePage,,,&page=sup_mol2&s=0

2) Examples of mol2 files recognized by LEaP:
http://q4md-forcefieldtools.org/Tutorial/leap.php
http://q4md-forcefieldtools.org/Tutorial/Tutorial-1.php#15
    &
http://q4md-forcefieldtools.org/REDDB/Projects/W-46/
http://q4md-forcefieldtools.org/REDDB/Projects/W-46/tripos1.mol2
   ...
http://q4md-forcefieldtools.org/REDDB/Projects/W-46/tripos10.mol2

regards, Francois



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Received on Tue Apr 13 2010 - 04:00:02 PDT
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