Dear Sir,
I am using following input file
&cntrl
nstlim=1050000,
ntt=3, gamma_ln=5,
scee=1.2,
ntpr=500, pencut=0.1,
nmropt=1,
vlimit=10,
ntb=0,dt = 0.0005,cut=999,ntwx=500
/
&wt type='TEMP0', istep1=0,istep2=140000,
value1=300.0, value2=2000.0
/
&wt type='TEMP0', istep1=140001,istep2=200000,
value1=2000.0, value2=2000.0
/
&wt type='TEMP0', istep1=200001,istep2=340000,
value1=2000.0, value2=1000.0
/
&wt type='TEMP0', istep1=340001,istep2=480000,
value1=1000.0, value2=2000.0
/
&wt type='TEMP0', istep1=480001,istep2=620000,
value1=2000.0, value2=1000.0
/
&wt type='TEMP0', istep1=620001,istep2=760000,
value1=1000.0, value2=2000.0
/
&wt type='TEMP0', istep1=760001,istep2=900000,
value1=2000.0, value2=1000.0
/
&wt type='TEMP0', istep1=900001,istep2=1050000,
value1=1000.0, value2=300.0
/
&wt type='END'
/
--- On Sun, 11/15/09, Carlos Simmerling <carlos.simmerling.gmail.com> wrote:
From: Carlos Simmerling <carlos.simmerling.gmail.com>
Subject: Re: [AMBER] slope {no reply}
To: "AMBER Mailing List" <amber.ambermd.org>
Date: Sunday, November 15, 2009, 7:07 PM
for (1) it all depends on how you set the thermostat temp0, which
thermostat and what coupling constant. no way to predict your data
without that.
On 11/15/09, Jio M <jiomm.yahoo.com> wrote:
>
>
>
>
> Dear Amber users,
>
>
>
> 1) I am performing annealing and want to plot temp vs steps graph ..is
> it neccessary that temp vs steps plot should give
> linear rise or fall of graph of slope 45 degree or it should be linear
> what so ever slope may be ?
>
>
>
> 2) same query as before.. can we solubilize the system with single molecule
> instead of box solvent
>
>
>
> please suggest
>
>
>
> thanks and regards;
>
> Jiomm
>
>
>
>
>
> _______________________________________________
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>
>
>
>
> _______________________________________________
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> http://lists.ambermd.org/mailman/listinfo/amber
>
--
===================================================================
Carlos L. Simmerling, Ph.D.
Professor, Department of Chemistry
CMM Bldg, Room G80 Phone: (631) 632-1336 Fax: 632-1555
Stony Brook University E-mail: carlos.simmerling.gmail.com
Stony Brook, NY 11794-5115 Web: http://www.simmerlinglab.org
===================================================================
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Received on Sun Nov 15 2009 - 21:00:03 PST
