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AMBER Archive (2006)Subject: AMBER: Temperature fluctuation BIG with ntt=3
From: Mingfeng Yang (mfyang_at_gmail.com)
Dear Amber users,
In Amber manual, it's recommended that Langevin dynamics (ntt=3),
For example, in my current system (a deca-peptide) simulated with GB
FYI, I am using Amber9/PMEMD, and my input parameters for production run
ntx=5, irest=1, ntrx=1,
ntf=2, ntb=0, dielc=1.0, igb=7, saltcon=0.2,
ntr=0,
nstlim=2000000, temp0=300.0, tempi=300.0, nscm=50, t=0.0, dt=0.0020,
ig=71277, ntt=3, vlimit=20.0, gamma_ln=1,
ntp=0, pres0=1.0, comp=44.6, taup=1.0,
ntc=2, tol=0.0001,
jfastw=0,
Regards,
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