Hello, Jason
I got your files and do some test runs. And found a couple of issues.
-For the 2D CV, the cv_ni should be 110 instead of 88, since the zeros will
also be counted.
-in the mdin files, set monitor_freq=2500, not monitor_freq=`2500`, get rid
of the single quotes, the
variable should be integers instead strings
-change the ntwv to 0 in mdin files, which will lead to errors, actually
this can be easily fixed,
if you really need the velocity trajectory, send me an email and I will
send you the fixed one.
After correcting those, I did tests on both 1D and 2D CVs with 2 groups, no
problem. I assume
there should not be any problem if you extend to 16 groups.
Best
Feng
On Mon, Apr 1, 2019 at 3:55 AM Jason Imamoto <jimamoto.mail.usciences.edu>
wrote:
> Hello Users,
> I have tried the modification made by Feng Pan. Unfortunately, the error
> still occurred. I believe this is due to the way my collective variable
> (CV) file is setup.
>
> I have attached all the files that I use to run the program. There are
> two cv_NoB_mRMSD_ALin1*.in files. The copy version contains both CVs that
> I want to use. The other version only contains the Number of Bonds (NoB)
> CV. I tried to problem solve with the NoB CV, but it still produced the
> same error. The scriptGen_2D.sh creates the cntl files from the
> samp_2D_Lin1_Aform.cntl.
>
> Due to the size of the restart file, I did not include it. If you would
> like it to test my *.in files, I will gladly provide the restart file.
>
> I appreciate any and all suggestions.
> Thank you for your time and help.
>
> Jason M. Imamoto
> Doctoral Candidate
> Department of Chemistry and Biochemistry
> GH 302
> University of the Sciences in Philadelphia
> 600 S 43rd St. Philadelphia, PA 19104
>
> Email: jimamoto.mail.usciences.edu
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>
--
Feng Pan
PostDoc
North Carolina State University
Department of Physics
Email: fpan3.ncsu.edu
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Received on Tue Apr 02 2019 - 17:00:03 PDT
