AMBER Archive (2008)

Subject: AMBER: bond breaking in proteins

From: Eddie Mende (pckboy_at_gmail.com)
Date: Tue Feb 26 2008 - 17:40:03 CST

 Thanks for the help Dr. Case and Dr. Seabra,
it was not possible for me to upload the whole protein in pdb form.

The protein is 85 amino acid residues, and the phospate group
is attached to a histidine....Implicit solvation simulations
are supposed to be held at 1 atm pressure, right?.

Is it possible to just add a cap of water and model things with a flat
potential?.

Regards

Eduardo
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