[AMBER] why total energy of the system is on the rise in NVE ensemble

From: zhangmk <zhangmk69.gmail.com>
Date: Mon, 13 Oct 2014 10:43:03 +0800

Dear professors:

Recently, I simulated polypeptides in aqueous solution in a 6.8 nm
square system. First, following the tutorial presentations, I do min,
heat, density, equil process.Then the system were calculated in NVT
ensemble for 5 ns to reach balance, the script like this:

Vol Ala30HX2Sol

&cntrl

imin=0,irest=1,ntx=5,

nstlim=5000000,dt=0.001,

ntc=2,ntf=2,

cut=10.0, ntb=1,

ntpr=20000, ntwx=20000,ntwr=-100000,

ntt=3, gamma_ln=3.0, temp0=310.0,

/

Finally, a 5ns NVE simulation was conducted, the script follows:

Ene Ala30HX2Sol

&cntrl

imin=0, irest=1, ntx=5,

nstlim=5000000, dt=0.001,

ntb=1, ntt=0,

cut=10.0,

ntc=2, ntf=2,

ntpr=20000, ntwx=20000,ntwr=-100000,

/

But in the NVE simulation, I find that the total energy of the system is
on the rise In the attached file, how this thing happened? should be the
ETOT unchanged in NVE?


-- 
---------------------------------------------------------------------
ZhangMK
+8623-63063582
Chongqing Institute of Green and Intelligent Technology of Chinese 
Academy Sciences.



_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber


ETOT.jpg
(image/jpeg attachment: ETOT.jpg)

Received on Sun Oct 12 2014 - 20:00:02 PDT
Custom Search