VMD-L Mailing List

From: JC Gumbart (gumbart_at_physics.gatech.edu)
Date: Sun Oct 01 2017 - 07:15:49 CDT

You have to give more information than that…are you getting an error or does it just hang? Does it still happen if you do not provide the 8th file?

Best,
JC

> On Oct 1, 2017, at 3:22 AM, RAHUL SURESH <drrahulsuresh_at_gmail.com> wrote:
>
> Dear all
>
> I am at the final stage of parameterization of the molecule. ie Dihedral optimization.
> I loaded the psf, pdb and par files. then every log file. On run optimization command, fftk stops at parsing QM log file 8 of 8 and its been repeated so many times and the fault prevails..Files can be attached to check for reproducibility if required.
>
> Any guidance will be of great help. Thanks in advance
>
> --
> Regards,
> Rahul Suresh
> Research Scholar
> Bharathiar University
> Coimbatore