[AMBER] Old problem with restart

From: Bruno Rodrigues <bbrodrigues.gmail.com>
Date: Mon, 15 Aug 2011 23:32:25 -0300

Dear all,

I'm running a long simulation of DNA and water, with 20 different inputs.
However, at the 19th, the simulation stopped, and did not restart.

I searched on the list and found that, because I didn't use iwrap, maybe
there are some coordinates very far from the origin and sander didn't read
it.

However, if I use iwrap, it messes out the DNA inside the box. I managed to
bring the molecules back to the box by centering them. But how can I
generate a restart file from the mdcrd ones?

Regards,

-- 
-- 
Bruno Barbosa Rodrigues
PhD Student - Physics Department
Universidade Federal de Minas Gerais - UFMG
Belo Horizonte - Brazil
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Received on Mon Aug 15 2011 - 20:00:02 PDT
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