On Wed, Nov 02, 2005, Vlad Cojocaru wrote:
> I encountered a strange problem. I created a new atom type (CE: a new
> sp2 carbon) which I defined in a new frcmod file. I added also all the
> new parameters required to this file. Now, if I load the new residue
> into leap (as a prep file for instance), I also load the new frcmod file
> and I ask Leap to "check UNIT" ... evrything looks OK (no missing
> parameters). However if I try to saveamberparm for the residue, I get
> the error: "Could not find atom type: CE". Does anyone have any idea why?
>
> In the frcmod file I specify
>
> MASS
> CE 12.0
>
Did you define non-bonded parameters for CE? I think that the "check" command
does not check for that, but they are still needed.
Also, you may need to execute an "addAtomTypes" command for CE (see the
top of most of the leaprc files for how this is done.)
....good luck...dac
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Received on Wed Nov 02 2005 - 19:53:00 PST
