heating with restraints

From: AYTUG TUNCEL (ATUNCEL_at_KU.EDU.TR)
Date: Fri Jan 19 2007 - 12:12:05 CST

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Dear all,

I have system composed of two protein chains, waters and counterions. I want to ask some basic quiestions about minimization and equilibration,

1) While heating up the system (constant volume) which one is logical? Applying constraints on CA atoms or fixing the nonbackbone atoms or something different?

2)Setting beta value 1 for CA atoms corresponds to how much amount of force in terms of kcal/(mol A^2)? For example does it compansate for the force caused by an 10K increment in temperature?

thanks for the help

aytug

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