Hi,
Constant energy simulations will inevitably experience some drift due
to things like round-off errors etc over the course of the simulation
(it shouldn't be very significant though, probably less than 1 K over
your simulation time). I think the issue in your case is that a cutoff
of 6.0 is way too small. What are the dimensions of your box?
-Dan
On Sun, Dec 21, 2014 at 10:48 PM, Robin Jain <robinjain.chem.gmail.com> wrote:
> Dear all,
> I have equilibrated my MD simulation using NPT. Now for the calculation i
> used NVE ensemble , for this i used following input -
>
> &cntrl
> imin=0
> irest=1,
> ntx=7,
> ntb=1,
> cut=6.0,
> ntr=0.
> ntc=2,
> ntf=2,
> ntt=0,
> ntp=0,
> nstlim=4000000,
> dt=0.0005,
> ntpr=1000,
> ntwx=1000,
> ntwr=1000, ntwe=1000,
> ioutfm=1
>
> after run, i check the energy and temperature graph and it show that the
> energy and temperature are decreasing as the md job proceeding. Now i want
> to know that what is wrong with this and what are the possible solution for
> this bug.
> Thanking you in advance.
>
>
>
> --
> Robin Jain
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--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 307
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-6208 (Fax)
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Received on Sun Dec 21 2014 - 22:30:02 PST
