Where's the question? In any case, 0.6 seems a very very low density. Was
your system set up correctly? It sounds like you don't have nearly enough
waters for your box size. 5ps is probably not enough to increase your
density so dramatically.
Good luck!
Jason
On Mon, Aug 2, 2010 at 4:59 AM, Shubhra Gupta <shubhg.iiar.res.in> wrote:
> Dear Amberians:
>
> I have solvated the molecule and generated topological and coordinate file.
> System has density 0.6g/cm3. I want to increase it density to 1g/cm3 to
> compress
> volume for 5ps. Just able to increase 0.7 from 0.6. I am using the
> following
> parameters.
>
> &cntrl
> imin = 0, irest = 0, ntx = 1,
> ntt = 3, gamma_ln = 3.0,
> tempi = 0.0, temp0 = 100.0,
> ntb = 2, ntp = 1,
> ntc = 2, ntf = 2,
> ntr = 0,
> nrespa = 1,
> dt = 0.001, nstlim = 5000,
> ntpr = 500, ntwr = 500, ntwx = 500
> &end
>
> Thanking you,
>
> Shubhra
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>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
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Received on Mon Aug 02 2010 - 04:30:03 PDT
