which graphic tools should I choose for the output result of NWchem?
Clicked A Few Times
1:07:11 AM PST - Tue, Nov 16th 2010
Hello everyone,

As we known, gaussview is used for output of gaussian.

which graphic tools should I choose for the output result of NWchem?

Thanks
javacfish

Clicked A Few Times
6:25:02 AM PST - Tue, Nov 16th 2010
Dear javacfish

The main graphic tool is ECCE.

Masoud Nahali
Sharif University of Technology

Clicked A Few Times
7:46:33 AM PST - Tue, Nov 16th 2010
Thanks for your adivce:

I find two graphic tools for Nwchem by google,too.

Ascalaph Quantum: http://www.biomolecular-modeling.com/Ascalaph/Ascalaph_Quantum.html
jmol:http://jmol.sourceforge.net/

Clicked A Few Times
9:11:47 AM PST - Tue, Nov 16th 2010
How to define different basis sets for same type of atoms
Dear all:

I am new NWChem user and I apologize for posting this problem in ECCE error section previously. I am having a trouble of defining different basis sets for same type of atoms. I have big polythiophene molecule and a part of coordinates of the system is:

geometry
C1 -1.092795 -2.439456 -0.006942
C2 -2.096037 -1.498379 -0.005348
C3 -1.561937 -0.175328 -0.004164
C4 -0.178771 -0.104081 -0.004930
end
basis
C1 library 3-21G*
C2 library 3-21G*
C3 library 6-31++G**
C4 library 6-31++G**
end

When I tried with above, I got error like  :Application 4023026 exit codes: 134
Application 4023026 resources: utime 0, stime 0

Could you please advise me if above definition of basis set is correct? Thank you very much in advance for your suggestion:

Ram

  • Guest -
5:26:32 AM PST - Fri, Nov 19th 2010
Hi Ram,

Use the following basis block:

basis
C1 library C 3-21G*
C2 library C 3-21G*
C3 library C 6-31++G**
C4 library C 6-31++G**
end

  • Guest -
12:37:07 PM PST - Mon, Nov 22nd 2010
Visualizing partial charge and electrostatic potential output
How can I visualize partial charge and electrostatic potential? Quite a few visualization programs claim to be able to read 'nwchem' output such as MOLDEN, jMolChem, and jMol. I can't get them to read anything but gaussian 'cube' output. In fact, MOLDEN can't read nwchem's gaussian cube file at all, claiming that it can't find coordinates.

Does anyone have any suggestions beside ECCE?

Thanks,
Chris O'Brien
Ph.D. Candidate
Dept. of Materials Science & Engineering
NC State University

Gets Around
3:25:24 AM PST - Tue, Mar 5th 2013
Quote:Javacfish Nov 16th 6:46 am

Ascalaph Quantum: http://www.biomolecular-modeling.com/Ascalaph/Ascalaph_Quantum.html
jmol:http://jmol.sourceforge.net/

Does anyone use these tools in practice?

Forum Vet
9:41:06 AM PST - Tue, Mar 5th 2013
We are currently working with the developers of the open-source Avogadro to make this our standard visualization tool for the future.

Bert

Gets Around
9:49:21 AM PST - Tue, Mar 5th 2013
Thank you.

Could you say something about Ascalaph?

Quote:Bert Mar 5th 8:41 am
We are currently working with the developers of the open-source Avogadro to make this our standard visualization tool for the future.

Bert

Forum Vet
11:29:10 AM PST - Tue, Mar 5th 2013
Don't know much about Ascalaph, it seems to have some select functionality. It really depends what you need to visualize. NWChem can generate cube files that can be read by many visualization codes. VMD can read trajectories...

Bert

Gets Around
3:06:55 AM PST - Thu, Mar 7th 2013
Yes, it really has narrowly selected functionality so that Ascalaph is a molecular mechanics program. Interface with NWChem it serves mainly for partial charges determinations. However, I would like to make it useful for quantum chemists too. From my viewpoint Ascalaph is a convenient editor of initial models. Whether this is the case with the viewpoint of quantum chemists? What are the missing functions?

Quote:Bert Mar 5th 10:29 am
Don't know much about Ascalaph, it seems to have some select functionality. It really depends what you need to visualize. NWChem can generate cube files that can be read by many visualization codes. VMD can read trajectories...

Bert


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