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blubbi Offline OP
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Originally Posted By: Kenno
It's just a copy-paste error. In your parameter file, you have an "IMPROPER" section, then a "CMAP" section, and then a bunch of loose improper definitions that CHARMM cannot process because they're in the CMAP section...

Thanks.
I moved the IMPROPERS from NA out of the CMAP section to the "IMPROPER" section.



The other error
Code:
 PARRDR> NOTE: atom type "HT  " is removed from previous group
 PARRDR> NOTE: atom type "OT  " is removed from previous group
[...]
      ***** LEVEL -3 WARNING FROM <PARRDR> *****
      ***** Null nonbond group found. Redo.
      ******************************************

was due to a double definition of OT and HT in the "NONBONDED" section.

Now it works.

Originally Posted By: Kenno

It probably would have taken you less time to analyze the error message and find the problem by yourself than to dump all this stuff on the CHARMM forums. Not to mention the time <b>we</b> would have saved, and the missed opportunity to practice your problem-solving skills. More on that topic in <a href="http://www.charmm.org/ubbthreads-7-5-5/ubbthreads.php?ubb=showflat&Number=24361#Post24361">my problem solving 101 rant</a>.

You can keep your holy-than-Thou attitude... since this is not the only thing I have to worry about. And frankly said, when processing several thousand lines of code/text a day I might miss a line even by a second and third review. And since I never got this kind of "oh so clear error message" I gave up at some point. Sorry I am a human _error_prone_ being.

Anyway, thanks again for your help.

kind regards
Bjoern

Last edited by blubbi; 06/30/10 12:09 PM.
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rmv Online Content
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The proper structure of a parameter file is well documented. If you edit (or combine) these files and something breaks, an honest effort to better understand the file format and find your mistake ought to be the initial steps. Posting all your files on the wrong forum and hoping someone will read them and help is another approach, but the wrong forum and simple error indicate someone who is not sufficiently focused on the details. We are also very busy working scientists who answer questions here on a volunteer basis. We appreciate that CHARMM can be difficult to learn, but we also appreciate due diligence before posting.


Rick Venable
computational chemist

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