On Mon, Jul 18, 2011, KIRTANA S wrote:
>
> Thanks for the reply , I tried the minimzation again with serial run
> and sends me the same error .
> Now I checked my number of atoms and they are same .Though my initial
> mol2 file used was alright but when I used top2mol2 to
> convert the topology and coordinate files back to sybyl mol2 file ,
> the initial file is not proper . The same polymer chain for 200mer
> works good but this fails
I'm pretty sure that top2mol2 was only intended for smallish molecules, and
might not work for a big system. But I don't understand why you are using
top2mol2 in the first place...it is not something that is ever in my personal
workflow. Without knowing anything at all about how you created the offending
coordinate file, it's hard to help in tracking down how it could be fixed.
....dac
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Received on Mon Jul 18 2011 - 11:30:02 PDT
