Rajarshi wrote:
> Thanks. I've attached the input file for the gamess run (water.inp), the
> output file (water.dat) as well as stdout (piped to a file, water.out)
Rajarshi,
The names file you provided contains the following:
ATOM ATOMIC COORDINATES (BOHR)
CH
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On Friday 27 August 2004 19:20, Rajarshi Guha wrote:
> Has anybody faced this type of situation before? I would rathr not have
> students draw molecules in one package, move the files aorund, write job
> scripts and then get output and view that - too
> How about doing the same for Spartan output please Miguel?
Sure, Egon or I will do it ... the spartan output file that you attached
to your message seemed straightforward.
Miguel
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Hi,
this is not really Jmol question but as it involes the use of it and
as there are teachers on this list I though I'd post here
This semester I'm TA'ing a pchem lab and one of the experiments involves
spectra. Part of the experiment involves calculations of vibration modes
usinga software and
Raj wrote:
> I'm interested in using the output of a gamess frequency job to
> animate vibrational modes. I'm using gamess (Sep 6, 2001, R5.x) and I
> got a .dat file as well as output to the screen. When I try and load the
> .dat file into Jmol (v10) I get an unrecognized file format error.
Jm
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On Friday 27 August 2004 17:19, Rajarshi Guha wrote:
> I'm interested in using the output of a gamess frequency job to
> animate vibrational modes. I'm using gamess (Sep 6, 2001, R5.x) and I
> got a .dat file as well as output to the screen. When I t
Hi,
I'm interested in using the output of a gamess frequency job to
animate vibrational modes. I'm using gamess (Sep 6, 2001, R5.x) and I
got a .dat file as well as output to the screen. When I try and load the
.dat file into Jmol (v10) I get an unrecognized file format error.
Is this because my
> Apologies if I wasn't clear. My original report (failure to read in
> a SHELX file) referred to Jmol v9.
OK ... I thought that you were on v10.
> Maybe I'm missing something, but I can't see *any* unit
> cell display functionality in the pre13 version I just
> downloaded. It reads in the ".res
Egon wrote:
>> There is some support for unit cell display in v10 ... perhaps not as
>> much
>> as v9. Please tell me what things you want.
>
> The support in v10 matches that off v9... Display of unit cell is not
> turned on by default, however...
>
> Miguel, would it be difficult to have one of t
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On Friday 27 August 2004 14:05, Miguel wrote:
> > I have tried this, and v.10 does read in the shelxl file correctly.
> > Unfortunately this version appears to have lost all of the crystal
> > unit cell display features which were the reason I was inte
> I have tried this, and v.10 does read in the shelxl file correctly.
> Unfortunately this version appears to have lost all of the crystal
> unit cell display features which were the reason I was interested
> in Jmol un the first place. Are there any plans to reinstate these?
Now I am a little c
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