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 - 21:30:02 PDT
