Hi,
It's not clear what you want to do. Leap is a module to prepare system for various simulations using AMBER and not a tool to compute atom-atom interactions.
Please send the leap.log file in order to understand what you are trying to do.
Best Regards
Elvis Martis
Ph.D. Student (Computational Chemistry)
at Bombay College of Pharmacy
A Kalina, Santacruz [E], Mumbai 400098, INDIA
W www.elvismartis.in
Skype. adrian_elvis12
-----Original Message-----
From: 张壮壮 [mailto:zhangzhzh16.lzu.edu.cn]
Sent: Wednesday, April 26, 2017 9:20 AM
To: amber.ambermd.org
Subject: [AMBER] consult about LEaP in amber
Hello,
I use LEaP to calculate atom-atom interactions energy in RNA.The platform is: Amber14 + AmberTool16. the pdb file and tleap.in and result file are attached.
however.some atom-atom interactions are missed.like atom 197 with atom 240 in the 1.eout. I want to konw is this a normal or I did some wrong in some parameters?
please help and thank you a lot!
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Received on Wed Apr 26 2017 - 04:00:03 PDT
