since it's complaining about missing parameters, you might check the part
of the output that you didn't include, such as the response from leap when
you tell it to load the files that should have these parameters. Did you
previously have a leaprc file in the directory where you ran it, and do not
any more? I suggest checking the parts that load parameters, such as the
leap input, the leaprc, and possibly your AMBERHOME.
On Wed, Jun 9, 2021 at 6:17 AM Vaibhav Dixit <vaibhavadixit.gmail.com>
wrote:
> Dear All,
> I'm facing a strange error with tleap which was not appearing a few days
> ago.
> I didn't alter any installation or configuration parameters nor paths, thus
> don't understand why I'm getting this error using mol2 and frcmod files
> which were working fine earlier.
>
> Earlier posts on the list suggest running parmchk2 which shouldn't really
> be required since these files worked earlier nicely without a problem.
>
> Any suggestions on what might be wrong here will really be appreciated.
> Looking forward to valuable suggestions from the list.
> Thank you and best regards.
>
> Building topology.
> Building atom parameters.
> Building bond parameters.
> Building angle parameters.
> Building proper torsion parameters.
>
> /usr/local/amber18/bin/teLeap: Error!
> ** No torsion terms for cd-cd-ce-ha
>
> /usr/local/amber18/bin/teLeap: Error!
> ** No torsion terms for cc-cc-ce-ha
>
> /usr/local/amber18/bin/teLeap: Error!
> ** No torsion terms for cd-ce-cc-cc
>
> /usr/local/amber18/bin/teLeap: Error!
> ** No torsion terms for cd-cd-cf-c2
>
> /usr/local/amber18/bin/teLeap: Error!
> ** No torsion terms for cd-cd-cf-ha
>
> /usr/local/amber18/bin/teLeap: Error!
> ** No torsion terms for cd-cd-ce-cc
>
> /usr/local/amber18/bin/teLeap: Error!
> ** No torsion terms for cd-cd-ce-ha
>
> /usr/local/amber18/bin/teLeap: Error!
> ** No torsion terms for cc-cc-ce-ha
>
> /usr/local/amber18/bin/teLeap: Error!
> ** No torsion terms for cc-cd-cf-c2
>
> /usr/local/amber18/bin/teLeap: Error!
> ** No torsion terms for cc-cd-cf-ha
>
> /usr/local/amber18/bin/teLeap: Error!
> ** No torsion terms for cd-ce-cc-cc
>
> /usr/local/amber18/bin/teLeap: Error!
> ** No torsion terms for cd-cd-cf-c2
>
> /usr/local/amber18/bin/teLeap: Error!
> ** No torsion terms for cd-cd-cf-ha
>
> /usr/local/amber18/bin/teLeap: Error!
> ** No torsion terms for cd-cd-ce-cc
>
> /usr/local/amber18/bin/teLeap: Error!
> ** No torsion terms for cd-cd-ce-ha
>
> /usr/local/amber18/bin/teLeap: Error!
> ** No torsion terms for cc-cc-ce-ha
>
> /usr/local/amber18/bin/teLeap: Error!
> ** No torsion terms for cc-cd-cf-c2
>
> /usr/local/amber18/bin/teLeap: Error!
> ** No torsion terms for cc-cd-cf-ha
>
> /usr/local/amber18/bin/teLeap: Error!
> ** No torsion terms for cd-ce-cc-cc
>
> /usr/local/amber18/bin/teLeap: Error!
> ** No torsion terms for cd-cd-ce-cc
>
> /usr/local/amber18/bin/teLeap: Error!
> ** No torsion terms for cd-cd-ce-ha
>
> /usr/local/amber18/bin/teLeap: Error!
> ** No torsion terms for cc-cc-ce-cd
>
> /usr/local/amber18/bin/teLeap: Error!
> ** No torsion terms for cc-cc-ce-ha
>
> /usr/local/amber18/bin/teLeap: Error!
> ** No torsion terms for cc-ce-cd-cd
> Building improper torsion parameters.
> total 464 improper torsions applied
> Building H-Bond parameters.
> Incorporating Non-Bonded adjustments.
>
> /usr/local/amber18/bin/teLeap: Warning!
> Parameter file was not saved.
> Quit
>
>
>
> --
>
> Regards,
>
> Dr Vaibhav A. Dixit,
>
> Visiting Scientist at the Manchester Institute of Biotechnology (MIB), The
> University of Manchester, 131 Princess Street, Manchester M1 7DN, UK.
> AND
> Assistant Professor,
> Department of Pharmacy,
> ▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄
> Birla Institute of Technology and Sciences Pilani (BITS-Pilani),
> VidyaVihar Campus, street number 41, Pilani, Rajasthan 333031.
> India.
> Phone No. +91 1596 255652, Mob. No. +91-7709129400,
> Email: vaibhav.dixit.pilani.bits-pilani.ac.in, vaibhavadixit.gmail.com
> http://www.bits-pilani.ac.in/pilani/vaibhavdixit/profile
> https://www.linkedin.com/in/vaibhav-dixit-b1a07a39/
>
> ORCID ID: https://orcid.org/0000-0003-4015-2941
>
> http://scholar.google.co.in/citations?user=X876BKcAAAAJ&hl=en&oi=sra
>
> P Please consider the environment before printing this e-mail
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Jun 09 2021 - 04:30:03 PDT
