AMBER Archive (2003)

Subject: AMBER: temperature does not reach to temp0

From: Majid moghaddam (erfani_m_at_yahoo.com)
Date: Tue Aug 19 2003 - 07:32:43 CDT

Dear all
Hello
I am trying to do MD simulations on a peptide in
water(TIP3P modell) by amber7. I did energy
minimization 1000 steps steepest descent method, then
started equilibration in constant volume using bellow
input parameters:

imin=0, ntb=1, ntc=2, nstlim=100000, cut=12.0,
dt=0.002, ntx=1, irest=0, ntt=0, tempi=250, temp0=300,

I expected temperature to reach 300 but it did not.
Temperature is 363, 321, 291, 221, 194, 171, 153, 140,
132 from nstep 0 to 8, then it increased up to 232
after 15000 steps and remained constant. It fluctuates
from 229 to 235 and does not reach to 300. I would
appreciate if someone help me.
Thank you very much
Majid Erfani Moghaddam

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