Dear AMBER Users,
I am a novice in molecular
dynamics. I would like to calculate the binding (free) energy of a series
of molecules in a particular ionic liquid. I have planned to parameterize
both the solvent and solute molecule and then put a single solute molecule
in the solvent molecule box. Then further processes (*which I actually have
no clear idea*) for calculating binding (free) energy can be done. I will
be highly thankful if you help me by providing responses of my following
queries.
1. Is this calculation is possible in AMBER?
2. Is this approach is correct
?
3. If somebody has better idea to perform this calculation please let
me know.
4. Please provide me some details
in
*step-wise* how to perform the total calculation.
Your help will be highly appreciated.
Thanks & Regards
Debasish
======================================
Debasish Mandal
Post Doctoral Research Fellow
C/o- Prof. Sason Shaik
Institute of Chemistry
The Hebrew University of Jerusalem,
Givat Ram Campus,
Jerusalem, 91904, Israel
E-mail: debu1500.gmail.com
Mob.No-08017296958
“I’m thankful to all those who said ‘NO’ to me it's because of them, I did it
myself” Einstein
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sun Sep 03 2017 - 22:00:03 PDT
