HI,
I assume this delta G is the results of either PB or GB calculations.
In the absence of entropy calculations, this delta G total reflects only the enthalpy component and hence not the true delta G binding.
Best Regards
Elvis Martis
Mumbai, INDIA.
________________________________________
From: NADIA RAHMAH <nadiiarah.apps.ipb.ac.id>
Sent: 06 July 2017 12:45:40
To: AMBER Mailing List
Subject: [AMBER] MMPBSA Delta total results
Hello Amber Users, I want to ask about MMPBSA results, at the end of the
results, I get DELTA TOTAL :
DELTA G gas -24.9391 2.2411
0.1585
DELTA G solv 34.0352 3.5423
0.2505
DELTA TOTAL 9.0961 3.7742
0.2669
I want to ask, is DELTA TOTAL same with Delta G Binding? because I dont
find Delta G Binding in my results. and the delta total value is so
positive. Thanks
--
*Regards,*
*Nadia Rahmah*
*Department of Physics Undergraduate Student - 2013Bogor Agricultural
University*
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Received on Thu Jul 06 2017 - 02:30:02 PDT
