VMD-L Mailing List
From: Soumya Lipsa Rath (soumyalipsabt_at_gmail.com)
Date: Mon Feb 01 2016 - 18:19:22 CST
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Dear Dr. Mayne,
Thanks for your reply.
1) I am passing on the log files from gaussian. Although, during the
calculation, I had to restart gaussian 2-3 times, and I am loading the last
log file. Is that the problem? If so, could you please tell me how to
rectify the same.
2) I am using vmd version 1.9.2
3) Yes, the gaussian terminated normally. They also ran few steps before
terminating.
Thanks,
Soumya
On Tue, Feb 2, 2016 at 3:34 AM, Mayne, Christopher G <cmayne2_at_illinois.edu>
wrote:
> Soumya,
>
> Something is amiss with the parser. There’s not much information go on
> here, so I have a few questions:
>
> 1) Make sure that you’re passing it the LOG files output from the Gaussian
> calcaulation.
>
> 2) What version of VMD are you using?
>
> 3) Did you check the Gaussian LOG files to ensure that they ran? (they
> don’t necessarily need to complete without error, but they need to make it
> a few steps)
>
> Regards,
> Christopher Mayne
>
>
>
> On Feb 1, 2016, at 12:27 AM, Soumya Lipsa Rath <soumyalipsabt_at_gmail.com>
> wrote:
>
> Hi,
>
> I am using the FFTK toolkit of vmd for developing CHARMM compatible
> parameters. During the "Dihedrals I: Generating Dihedral Scan Target Data"
> step, when I am trying to load the log files, I am getting the following
> error.
>
> can't read "scanDihDef": no such variable. I am using Gaussian 09 for
> running the scans. Please help me figure out the problem.
>
> Thanks,
> Soumya
>
>
>
>
>
>
>
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