On Thu, Sep 23, 2010, Igor Sizov wrote:
>
> I am trying to use AMOEBA force field the same way as I use FF03.
>
> source leaprc.amoeba
> 2trx = loadpdb 2trx.pdb
> saveamoebaparm 2trx bb.top bb.xyz
>
> After the last command I got:
> ====================================================
> saveamoebaparm 2trx bb.top bb.xyz
> get typeid of -1
> sleap: component.cpp:432: bool mort::component_t::get_iptr(const long long
> &, int, const int *&) const: Assertion `absid >=0 && absid < m_idcounter'
> failed.
> Aborted
I can confirm the problem, which is still there in version 1.4. It has to do
with how sleap is treating disulfide bonds. I've sent mail to Wei Zhang
(author of sleap), and we will try to post an answer as soon as we can.
Thanks for the report.....dac
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Received on Thu Sep 23 2010 - 13:30:03 PDT
