Sorry I get to know about test passing. Yes it has passed all the tests.
What else should I check to remove the error I have pasted in the last mail?
On Wed, May 16, 2012 at 9:05 AM, Asma Abro 28-FBAS/MSBI/F09 <
asma.msbi28.iiu.edu.pk> wrote:
> The same error message which I was getting using Amber10, i am getting
> with Amber12. Yes It has an sqm executable file in $AMBERHOME/bin. How can
> I check for passing test cases? I am sorry for asking stupid questions but
> I am new to it so having lots of problems.
>
> Full message is pasted here:
> Running: /home/.../AMBER/amber12/bin/bondtype -j full -i
> ANTECHAMBER_BOND_TYPE.AC0 -o ANTECHAMBER_BOND_TYPE.AC -f ac
>
> Running: /home/.../AMBER/amber12/bin/atomtype -i ANTECHAMBER_AC.AC0 -o
> ANTECHAMBER_AC.AC -p gaff
> Total number of electrons: 247; net charge: 0
> INFO: Number of electrons is odd: 247
> Please check the total charge (-nc flag) and spin multiplicity (-m
> flag)
>
> Running: /home/.../AMBER/amber12/bin/sqm -O -i sqm.in -o sqm.out
> Error: cannot run "/home/asma/AAData/AMBER/amber12/bin/sqm -O -i sqm.in-o sqm.out" of bcc() in charge.c properly, exit
>
>
>
> On Tue, May 15, 2012 at 5:59 PM, case <case.biomaps.rutgers.edu> wrote:
>
>> On Tue, May 15, 2012, Asma Abro 28-FBAS/MSBI/F09 wrote:
>> >
>> > I have installed AmberTools12 in my system and I am running antechamber
>> > with ambertools12 but I am still getting the error. I have checked the
>> > Variable too, it is not set to wrong location. Can you please suggest me
>> > something I do to remove the error?
>>
>> It's hard to be sure what you mean by "the error" you are getting. As I
>> remember the earlier email, it said that you did not have sqm in
>> ..../amber10/bin. This would be expected, since sqm was not a part of
>> Amber10. Now you say you have AmberTools12, are are still getting the
>> error,
>> but the error must be different(?).
>>
>> Don't be vague! Don't say that "AMBERHOME is correct"; instead tell us
>> what AMBERHOME really is. Is there an sqm executable in your
>> $AMBERHOME/bin
>> directory? Do the antechamber test cases pass? Can you cut and paste the
>> *exact* error message?
>>
>> ....dac
>>
>>
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>>
>
>
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Received on Tue May 15 2012 - 22:30:02 PDT
