From NWChem
Viewed 46 times, With a total of 1 Posts
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Just Got Here
Threads 2
Posts 2
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| 9:59:46 AM PDT - Wed, Aug 15th 2012 |
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Hi,
I'm trying to calculate an ESP surface using NWChem. I am having a hard time reading the plt file written by task esp. I had assumed that this is a gOpenMol format file, however neither gOpenMol, VMD, or molekel will read this file.
The file is human readable, with this format:
3 3
22 20 25
-0.42697E+01 0.62303E+01-0.38831E+01 0.56169E+01-0.51360E+01 0.68640E+01
0.340044852884E-02 0.381225316441E-02
0.426078263990E-02 0.473955239880E-02
0.523648838835E-02 0.573289391650E-02
0.620373486530E-02 0.661995450468E-02
0.695262211765E-02 0.717749921059E-02
0.727827952570E-02 0.724789075773E-02
0.708865782040E-02 0.681220609970E-02
0.643882110382E-02 0.599525668875E-02
0.551078472812E-02 0.501272467896E-02
0.452314555797E-02 0.405757155766E-02
0.362538731672E-02 0.323111953778E-02
0.287588273479E-02 0.255861269983E-02
0.227698113735E-02
0.368739857524E-02 0.416211549822E-02
0.468598380889E-02 0.525313417182E-02
0.585042979465E-02 0.645540081392E-02
0.703595979636E-02 0.755342356919E-02
0.796884563512E-02 0.825011533849E-02
gOpenMol plt files are machine readable, so I have to assume that this is actually a different file format. Is there a program that is able to read NWChem plt files?
Thanks,
Chris
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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Gets Around
Threads 1
Posts 124
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| 5:33:16 PM PDT - Mon, Aug 27th 2012 |
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Need to use Pltfile to convert to plt binary format
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One step is needed to convert the human readable to machine readable,
that is to use the gOpenMol Pltfile converter.
In practice, you would need to follow the following steps
- rename filename.plt to filename.plt.txt
- start gOpenMol
- open the Run menu
- select the Pltfile (conversion) utility
- choose filename.plt.txt as input file name
- select Formatted ==> Unformatted
- ... I leave the rest to you
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