Re: [AMBER] saveamberparm in xleap does not recognize atom type F

From: case <>
Date: Fri, 13 Apr 2012 23:22:43 -0400

On Fri, Apr 13, 2012, Genzo Tanaka wrote:

> We worked on xleap in AmberTools 12.
> Atom type F was not recognized when the command > saveamberparm CHN0 CHN0.crd

It would be *very* helpful to give the exact error message you received.

> However, > saveOFF CHN0 CHN0.lib
> correctly saved all atom types.
> parm10.dat was loaded in xleap, and atom type F was included.

What you see is expected behavior. Saving an off file does not check to
see if parmeters are available for all the types of bonds you have in
the molecule. Having missing parameters only shows up when you execute
"saveamberparm". You will probably need to create a frcmod file with the
appropriate parameters in it. Since you don't say how you constructed the
CHN0 unit in the first place (or what it is), it's hard to give any more
specific advice.


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Received on Fri Apr 13 2012 - 20:30:05 PDT
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