[AMBER] temperature control issue during constant pH simulation with explicit solvent model

From: zhonghe xu <zhonghexu01.163.com>
Date: Tue, 17 Nov 2015 21:14:13 +0800 (CST)

Hi Amber Users:

I performed constant pH simulation with explicit water model using Amber14.
During relaxation phase(turned off constant pH module), the temperature of system could
be maintained well. In production phase(turn on pH module), however, the temperature of system£šin
 output£©were generally 50 K lower than targeted temperature (300K). The control parameter for constant pH
simulation are listed below:
   imin=0, irest=0, ntx=1, ntpr=10000, ntr=10000, ntwx=10000, nstlim=2000000,
   ig=-1, dt=0.002, ntt=3, tempi=300, temp0=300, gamma_ln=2.0,
   ntc=2, ntf=2, cut=10, iwrap=1, ntb=1, ntp=0,
   ntxo=2, ioutfm=1, icnstph=2, ntcnstph=200,
   solvph=4.0, ntrelax=200, saltcon=0.1,
   ntr=1, restraint_wt=10.0,
Is there any wrong in my input. Thanks in advance!

Zhonghe Xu

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Received on Tue Nov 17 2015 - 05:30:03 PST
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