Re: [AMBER] Loading .mol2 file in sleap

From: Ben Roberts <ben.roberts.geek.nz>
Date: Wed, 30 Mar 2011 23:16:59 -0400

On 30/03/2011, at 9:52 PM, case wrote:

> On Wed, Mar 30, 2011, Ben Roberts wrote:
>>
>> [gtkleap]$ saveAmoebaParm mol prmtop inpcrd
>> saveAmoebaParm mol prmtop inpcrd
>> get typeid of -1
>> Error (get_iptr): while retrieving parameter typeid, impossible abs ID (-1)
>
> Note that amoeba (as implemented in Amber) is not a general force field.
> I think it only works for proteins with standard residues. I suspect(!)
> that this message is just a way of saying it doesn't have parameter types
> for the atoms in your system. Do you think it should be able to recognize
> everything?

OK, I wasn't aware of that. I lose points for not doing the research, I guess.

In which case, I can perhaps update the code so that it prints out a more informative message.

Thanks,
Ben

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Received on Wed Mar 30 2011 - 20:30:02 PDT
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