setting tempi lower than temp0 is not heating- for that you should use the
weight change section and vary temp0 with time. the way you have done it
here the system will heat very quickly. it may be ok, though, since 10ps is
very short to do real heating and equilibration in my opinion.
On Fri, Jan 7, 2011 at 3:44 AM, nicholus bhattacharjee <
nicholusbhattacharjee.gmail.com> wrote:
> Dear community,
> I am heating my system from a low 100K to 300K
> for 10 pico seconds. My input file is
>
> &cntrl
> nstlim=5000, dt=0.002, ntx=1, irest=0, ntpr=500, ntwr=5000, ntwx=5000,
>
> tempi =100.0, temp0=300.0, ntt=1, tautp=2.0, ig=209858,
>
> ntb=1, ntp=0,
>
> ntc=2, ntf=2,
>
> nrespa=2,
> &end
> My question is that how the temperature gets increased step-wise. Is it 1K
> in some amount of time or otherwise.
>
> --
> Nicholus Bhattacharjee
> PhD Scholar
> Department of Chemistry
> University of Delhi
> Delhi-110007 (INDIA)
> Phone: 9873098743(M)
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Received on Fri Jan 07 2011 - 06:00:04 PST
