Hello,
Thanks for the reply.
I have Delta H = -4002 (calculated through MM-PBSA) and TSTOT = 502 (calculated through NMODE). Will the DeltaG (of binding) be -3500 or -4504?
I mean to ask TSTOT gives (-T delta S) OR (T delta S). Which one is correct? Because different previous references are showing both the ways for NMODE results.
saurabh
--- On Sat, 2/2/08, Eddie Mende <pckboy.gmail.com> wrote:
From: Eddie Mende <pckboy.gmail.com>
Subject: Re: AMBER: Entropy calculations using NMODE
To: amber.scripps.edu
Date: Saturday, 2 February, 2008, 6:47 PM
Gut feeling tells me:
T > 0
delta S > 0
and there you go!
Sign must be
positive or equal zero :)
But I wish I could see the output of your AMBER job
Regards
Edu
Graduate minion
saurabh agrawal wrote:
> 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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