Re: [Jmol-users] Spartan Files

2017-07-25 Thread Otis Rothenberger 
Thanks Jennifer. I’ve been doing some reading at the WaveFunction site. It 
looks like the App’s Spartan Properties Database subset is 6000 molecules. If 
the sketcher is used properly, you can pack the following into the saved 
(emailed - go figure) spartan file:

1) The three basic charges in a spartan file - ESP Mulliken Natural
2) IR Data
3) NMR C13 Data
4) Not sure about H1 NMR: You can display, but I don’t think it’s in the file.
5) MO Data
6) A mess of other data! Just now picking through it.

While not a research database, it’s just great for a model kit editable 
exercise sheet we are working on.

Otis

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> On Jul 25, 2017, at 5:47 PM, Jennifer L. Muzyka  
> wrote:
> 
> iSpartan doesn't do any calculations. It looks up data somewhere and only 
> works for the 50k included molecules. I'm not sure if all the data is 
> included in the app or maybe it looks up stuff online. 
> 
> I am not familiar with the file formats Spartan is using these days. 
> Jennifer
> 
> Sent from my iPhone
> 
> On Jul 25, 2017, at 4:20 PM, Otis Rothenberger  > wrote:
> 
>> Bob et al,
>> 
>> It's been a while since I used spartan, but in the past you had to go 
>> through a process of "applying" the partial charges to actually create an 
>> atom/charge table in the spartan file.
>> 
>> Recently, I received a spartan file from a user that had all the 3 spartan 
>> charges types and charges, but no charge "application" table. At first I 
>> thought that the user had simply forgotten to check the old print charge 
>> check box before saving the file, but now I'm wondering if there is a new 
>> spartan format.
>> 
>> For $20, I picked up a WaveFunction Spartan iPad app - ispartan. It's pretty 
>> neat, and it's a quick way to generate spartan files with charge and mo 
>> info. The files, however, are like the one that the user sent to me.
>> 
>> Again, I'm wondering if this is the new spartan format. Bob, I'll send you a 
>> direct email with a spartan file for propanol generated with this app. Jmol 
>> loads this file, but it is not currently loading charge info. While it does 
>> not look like there is enough mo info to plot homo/lumo, it does look like 
>> the charges should be Jmol readable.
>> 
>> What do you think? Attachment coming via direct mail.
>> 
>> Otis
>> 
>> 
>> -- 
>> Otis Rothenberger
>> o...@chemagic.org 
>> 
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Re: [Jmol-users] Spartan Files

2017-07-25 Thread Jennifer L. Muzyka 
iSpartan doesn't do any calculations. It looks up data somewhere and only works 
for the 50k included molecules. I'm not sure if all the data is included in the 
app or maybe it looks up stuff online.

I am not familiar with the file formats Spartan is using these days.
Jennifer

Sent from my iPhone

On Jul 25, 2017, at 4:20 PM, Otis Rothenberger 
> wrote:

Bob et al,

It's been a while since I used spartan, but in the past you had to go through a 
process of "applying" the partial charges to actually create an atom/charge 
table in the spartan file.

Recently, I received a spartan file from a user that had all the 3 spartan 
charges types and charges, but no charge "application" table. At first I 
thought that the user had simply forgotten to check the old print charge check 
box before saving the file, but now I'm wondering if there is a new spartan 
format.

For $20, I picked up a WaveFunction Spartan iPad app - ispartan. It's pretty 
neat, and it's a quick way to generate spartan files with charge and mo info. 
The files, however, are like the one that the user sent to me.

Again, I'm wondering if this is the new spartan format. Bob, I'll send you a 
direct email with a spartan file for propanol generated with this app. Jmol 
loads this file, but it is not currently loading charge info. While it does not 
look like there is enough mo info to plot homo/lumo, it does look like the 
charges should be Jmol readable.

What do you think? Attachment coming via direct mail.

Otis


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Re: [Jmol-users] Spartan Files

2010-04-26 Thread Robert Hanson 
should be fine. .smol or spardir come to mind.

On Sun, Apr 25, 2010 at 1:56 PM, Otis Rothenberger osrot...@chemagic.comwrote:

 I have never used Spartan myself, but I need to give a colleague some
 advice on the correct Spartan file and file generation approach for a
 specific task:

 Using MacSpartan '06, we would like to generate files containing Jmol
 readable coordinate, partial charge, formal charge, and MO data.

 We have had mixed results in the past, but we have no consistent methods
 - aka operating blind and without a clue! Can anyone point us in the
 right direction on this issue? Specifically, what type of file should we
 generate; what is the file generation method; and how can we restrict
 file size by selecting only the above data options?

 Any help would be appreciated.

 Otis

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 chemagic.com





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