Date: Tue, 13 Apr 2010 12:51:11 +0200
Dear Rui Li,
I more carefully check this mol2 file...
- Why the three "F" do not have the same charge value ? My feeling is
that these three F are chemically equivalent, so their charge value
should be equivalenced.
- Why the two methylene groups of the cyclopropane group are not
chemically equivalent ? once again, my understanding is that the
corresponding charge values should be equivalent.
See attached image.
regards, Francois
Quoting FyD <fyd.q4md-forcefieldtools.org>:
> 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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(image/jpeg attachment: sustiva.jpg)
