Chinh Su,
ok I got it; I used your name in the R.E.D. Server DB to get your account...
R.E.D. IV generates the following error:
Geometry optimization(s) is/are being computed for molecule 1 ...
[ FAILED ] See the file(s) "JOB1-gau_m1-1.out"
You have 2490 atoms with three zinc atoms...
In the input submission page, it is written:
"R.E.D. Server has been developed to compute RESP or ESP charge values
embedded in force field library(ies) for small molecules and/or
molecular fragments. It is not designed to handle large molecular
systems such as a protein or an oligonucleotide.
R.E.D. Server input files have to be carefully prepared. Do not
hesitate to contact the q4md-forcefieldtools team if you have
questions about these inputs using the Assistance service or the q4md
force field tools mailing list."
If you want to get a FF library with RESP charges for a bio-inorganic
complex, you need to isolate the amino-acids which participate in the
'active site'.
You need to know which theory level you will use in QM and you need to
know how to build a molecular fragment in order to incorporate your
active site in your protein... See
http://q4md-forcefieldtools.org/Tutorial/
Do not hesitate to ask if you have more specific questions...
regards, Francois
> I uploaded my p2n file to the RED server to calculate atomic charges for my
> molecule, but keep getting errors from the result as below:
>
> *"Error termination via Lnk1e in /usr/local/g03-userred/l103.exe at Mon Oct
> 11 10:40:27 2010.
> Job cpu time: 0 days 0 hours 0 minutes 6.6 seconds."
> *
> I was using Mode 1 in the RED with Gaussian to either optimize geometry and
> compute the charges.
>
> Meanwhile, I used the perl package for RED-vIII.4. pl too, but got the
> error in insufficient memory for Gaussian (g09) running.
>
> Please help. I have tried 4 times, but still got stuck.
>
> Thank you.
>
> chinsu
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Received on Tue Oct 12 2010 - 00:00:04 PDT
