it might help with troubleshooting if you tell us whether the thermostat
worked before this step. for example, is the system already equilibrated
before this step? have you done normal MD on this system without any of the
constant pH variables in the mdin? what happened then? if it isn't well
equilibrated a smaller gamma_ln might be a good idea.
On Tue, Nov 17, 2015 at 8:14 AM, zhonghe xu <zhonghexu01.163.com> wrote:
> 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（in
> output）were generally 50 K lower than targeted temperature (300K). The
> control parameter for constant pH
> simulation are listed below:
> &cntrl
> 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,
> restraintmask='.1',
> /
> Is there any wrong in my input. Thanks in advance!
>
>
>
>
> Zhonghe Xu
>
>
>
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Received on Tue Nov 17 2015 - 05:30:04 PST
