Thank you.
I have submitted the job with ncsm=100 and dt=0.002 and if I encounter some problem then I will take suggestion
________________________________
From: Roitberg,Adrian E <roitberg.ufl.edu>
Sent: Monday, November 28, 2016 5:47:43 AM
To: AMBER Mailing List
Subject: Re: [AMBER] Etot = ************** with dtt=0.004
Hi. Try the same input with dt=0.002 and tellbus what happens. Also do not use ncsm=1!!!!!
Maybe 100, but not 1
Adrian
Sent from my Verizon, Samsung Galaxy smartphone
-------- Original message --------
From: "Thakur, Abhishek" <axt651.miami.edu>
Date: 11/28/16 9:45 AM (GMT-07:00)
To: AMBER Mailing List <amber.ambermd.org>
Subject: Re: [AMBER] Etot = ************** with dtt=0.004
Yes I have used Hmassrepartitioning
In other file I have found that it has given me that kindly check ()ncsm/=0) so I have tried my making ncsm=1 also but still same problem.
I have also tried ntxo=2 but at some time step it gives me same error.
Here in this I am expecting my dimer to open apart
________________________________
From: Carlos Simmerling <carlos.simmerling.gmail.com>
Sent: Monday, November 28, 2016 5:39:05 AM
To: AMBER Mailing List
Subject: Re: [AMBER] Etot = ************** with dtt=0.004
that's a big time step. did you use H mas repartitioning?
On Mon, Nov 28, 2016 at 11:29 AM, Thakur, Abhishek <axt651.miami.edu> wrote:
> Hi everypne,
>
>
> I am trying to run GB calculation with dtt=0.04,
>
> In the middle of the calculation I am finding something like this
>
>
> NSTEP = 314000 TIME(PS) = 1306.000 TEMP(K) =********* PRESS =
> 0.0
> Etot = ************** EKtot = ************** EPtot =
> **************
> BOND = ************** ANGLE = 2805446.2151 DIHED =
> 48742.6264
> 1-4 NB = 0.0000 1-4 EEL = 0.0184 VDWAALS =
> **************
> EELEC = ************** EGB = -221738.0770 RESTRAINT =
> 0.0000
>
>
>
> My script is
>
> &cntrl
> imin=0,irest=1,ntx=5,
> nstlim=2500000,dt=0.004,
> ntf=2,ntc=2,ntb=0,ig=-1,
> igb=5,cut=9999.0,rgbmax=25.0,
> ntpr=500, ntwx=500, ntwr=10000,
> saltcon=0.2, gamma_ln=50,
> tempi=300.0, temp0=300.0,
> ntt=3,tautp=1.0,
> nscm=1,
> &end
> EOF
>
>
>
> Can anyone suggest me what is going wrong.
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Received on Mon Nov 28 2016 - 09:30:02 PST
