Dear Kamali,
I look at the P10536 and from I saw all worked well and the QM output
you provided as inputs was recognized... No the Frequency job is not
used by R.E.D. IV. (It is used by R.E.D. Python when using the Complex
mode; improved in the next version).
Pay attention to your input conformation; you could look in REDDB to
get examples of minima obtained for nucleosides (2 deoxy or not 2
deoxy).
go at: http://q4md-forcefieldtools.org/REDDB/download.php
Search project(s) by
-- R.E.DD.B. code (if known)
-- Molecule keyword *
-- Molecule name
-- Author lastname
-- Theory level/Basis set
Text RNA
Search... [Done]
Result(s) for search by Molecule keyword RNA
Project name Nucleoside
Project code W-74
[...]
Project name Nucleoside
Project code W-78
Project name Ribonucleic acid
Project code F-51
etc...
You did not generate any fragment in this job.
If you use RED Python if you do provide PDB + QM output files (the
next version of RED Python will recognize Gaussian job with Freq) set
MOLECULE1-ATMREORDR = OFF
in the Project.config to avoid atom reordering.
regards, Francois
> I am trying to use the RED server to generate charges for a nucleoside with
> 5'OH and 3'OH termini, and I am emailing you about my job P10536. I
> submitted my own Gaussian output with this job. Because I have had errors
> in my RED Server jobs before for not properly removing frequency jobs from
> the output, I simply left out the Freq keyword in my Gaussian input script
> when calculating geometry optimization:
>
> *%Chk=Your-chkfile.chk*
> *%Mem=256MB*
> *%NProc=1*
>
> *#P hf/6-31G* Opt=(Tight,CalcFC) SCF(Conver=8) Test*
>
> *Gaussian optimization output to be used by R.E.D.*
> *...*
>
> The resulting output from this job is what I submitted with my p2n file in
> job P10536.
>
> I'm emailing to ask if it is all right to just leave out the Freq keyword
> like this, or does the RED Server rely on some part of the force constant
> calculations?
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Received on Fri Feb 07 2014 - 23:00:02 PST
