From: Jorgen Simonsen (jorgen589_at_gmail.com)
Date: Wed Jul 07 2010 - 17:34:44 CDT
I get this error
FATAL ERROR: Asymmetric water molecule found??? This can't be right.
which I have read is due to safety check in the rigidbond algorithm so using
I can use 2 fs integration step having this turned on. Is there an easy way
to still use the 2 fs integration step without changing the
parameters/topology - I have been suggested extrabonds for my hydroxy but
would like to keep the charges etc from the amber force field.
Thanks in advance
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