AMBER Archive (2008)

Subject: AMBER: Entropy calculations using NMODE

From: saurabh agrawal (imsam100_at_yahoo.co.in)
Date: Sat Feb 02 2008 - 01:18:24 CST

Dear Amber Users,

I have done Nmode calculations and found TSTOT values. But I am not able to understand the value I got through TSTOT is (-T deltaS)  or (T deltaS) .   In some previous references authors have used DeltaG (of binding) = Delta H - (TSTOT)  and in some references it is DeltaG (of binding) = Delta H - (-TSTOT).

Kindly reply me in this regard.

Thanking you in advance.

saurabh

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