Hello
I have a tricky issue in saving and retrieving the state after the model has
been modified by
calculate hydrogens; minimize;
or
minimize addHydrogens;
Summary:
Running the state as a script brings a model with all hydrogens and some
other atoms also as hydrogens (but not all); other
Angel,
When I run this with cyclopropane, there appears to be a ZAP in the state
script before the H atom append that is causing the problem. See below:
load inline "C1CC1\nJME 2013-10-12 Sat Mar 01 08:49:47 GMT-500 2014\n \n 3
3 0 0 0 0 0 0 0 0999 V2000\n1.40000.0.0
Thanks, Otis
Good catch!
That allows me to patch the script and fix the problem.
Cheers,
--
Flow-based real-time traffic analytics software. Cisco certified tool.
Monitor traffic, SLAs, QoS, Medianet, WAAS etc. with Net
My understanding is that that is the way it works. It has to go to a server
and come back. There is no FileSaver object the way there is FileReader.
But see what you can find.
On Fri, Feb 28, 2014 at 2:16 PM, Angel Herráez wrote:
> Hi all
>
> I have read about this, but cannot find the proper p
compiling now
On Sat, Mar 1, 2014 at 9:34 AM, Angel Herráez wrote:
> Thanks, Otis
> Good catch!
>
> That allows me to patch the script and fix the problem.
>
> Cheers,
>
>
>
> --
> Flow-based real-time traffic analy
curiously, that's supposed to read:
load /*file*/ inline
That's the real problem. I wonder why that is not there?
On Sat, Mar 1, 2014 at 7:54 AM, Otis Rothenberger wrote:
> Angel,
>
> When I run this with cyclopropane, there appears to be a *ZAP* in the
> state script before the H atom appe
jmol-14.1.11_2014.03.01.zip
On Sat, Mar 1, 2014 at 5:20 PM, Robert Hanson wrote:
> curiously, that's supposed to read:
>
> load /*file*/ inline
>
> That's the real problem. I wonder why that is not there?
>
>
>
> On Sat, Mar 1, 2014 at 7:54 AM, Otis Rothenberger
> wrote:
>
>> Angel,
>>
>> Wh
http://chemapps.stolaf.edu/jmol/zip/jmol-14.1.11_2014.03.01.zip
On Sat, Mar 1, 2014 at 5:50 PM, Robert Hanson wrote:
> jmol-14.1.11_2014.03.01.zip
>
>
> On Sat, Mar 1, 2014 at 5:20 PM, Robert Hanson wrote:
>
>> curiously, that's supposed to read:
>>
>> load /*file*/ inline
>>
>> That's the r
Povray works again on my linux system, after updated to
Jmol-14.1.11_2014.03.01-1 :)
Thanks!
On Fri, Feb 28, 2014 at 1:41 AM, Ivan Pavicevic wrote:
> Yes, of course, povray works fine, compiled from source and optimized
> with SlackBuild script to use both cores in 64bit. I have used with
> previ
Yes, that's probably the most straightforward way. No { } or spaces
necessary around @n:
compare {1.1} {2.1} SUBSET {*} ATOMS @1@2 @2@3 @3@4 @4@1 rotate translate
2
"@2" represents "atomno=2" in both models, but the {1.1} and {2.1} do the
appropriate filtering so that it will be 1.1&@1 2.1 &
I thought I would share this solution because I can't think of any program
that has ever done this before, and it's pretty easy in Jmol, and it
relates to a recent posting.
Problem: I have two models for the same compound, from two different
sources, such as PubChem and NCI. Or in this case EPFL (
Is it just my wishful thinking, or does it seem like this version of Jmol
at http://chemapps.stolaf.edu/jmol/jsmol/jsmol.htm is faster and smoother
than previous versions?
Thanks to Otis and Ron and Angel and Charles and Alexander for the timely
observations this week.
I plan to release Jmol 14.0
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