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.
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(image/jpeg attachment: ETOT.jpg)
