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

From: David A Case <>
Date: Tue, 17 Apr 2012 08:04:15 -0400

On Mon, Apr 16, 2012, Genzo Tanaka wrote:
> We built the CHN0 unit in Xleap and some of its force field parameters
> were provided through our lingwang.dat file. The atom type "F" in
> parm10.dat was not recognized when saving the topology file.

Note that atom type "F" is not really in parm10.dat: there is an atom defined
there, but it doesn't have any van der Waals parameters, not any bonding
parameters. I think the lack of vdW parameters is causing the "Could not find
type:" error message.

Your "lingwang.dat" file will have to define everything about fluorine,
including its nonbonded parameters.

...hope this helps...dac

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Received on Tue Apr 17 2012 - 05:30:03 PDT
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