Escaping Atoms

From: ch cureton <>
Date: Wed 4 Sep 2002 11:43:03 +0100

I am currently experiencing problems trying to minimise just the waters of
a solvateOct that surrounds a protein. During minimisation the protein has
been restrained but consistently I get escaping atoms problems. I have
increased the closeness value to 3.5 as I thought the waters might be
being expelled due to being to close to the solute. Unfortunately this
course of action has not helped and I would be very grateful for any ideas
as to get around this problem. I am currently using AMBER 6.0 and am using
sander_classic for the minimisation. The mdin I am using is:
  cut=8.0, scee=1.2,
Group atoms for restraining chym
RES 1 237

Thank you once again
Received on Wed Sep 04 2002 - 03:43:03 PDT
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