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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Aug 15 2011 - 20:00:02 PDT
