Amit Choubey wrote:
On Sun, May 16, 2010 at 7:41 PM, Justin A. Lemkul jalem...@vt.edu
mailto:jalem...@vt.edu wrote:
Amit Choubey wrote:
On Sun, May 16, 2010 at 5:15 PM, Justin A. Lemkul
jalem...@vt.edu mailto:jalem...@vt.edu
mailto:jalem...@vt.edu
On Mon, May 17, 2010 at 6:45 AM, Justin A. Lemkul jalem...@vt.edu wrote:
Amit Choubey wrote:
On Sun, May 16, 2010 at 7:41 PM, Justin A. Lemkul jalem...@vt.edumailto:
jalem...@vt.edu wrote:
Amit Choubey wrote:
On Sun, May 16, 2010 at 5:15 PM, Justin A. Lemkul
Hi Everyone,
I was doing MD with SPC waters and found something which i am not sure how
to explain.
I made a box of SPC water of dimension 4x4x4 nm^3 and filled with water
using grenbox .
I then did a nvt simulation at 300 K for 1 ns . I used berendsen coupling
and Reaction - Field for coulomb
Amit Choubey wrote:
Hi Everyone,
I was doing MD with SPC waters and found something which i am not sure
how to explain.
I made a box of SPC water of dimension 4x4x4 nm^3 and filled with water
using grenbox .
I then did a nvt simulation at 300 K for 1 ns . I used berendsen
coupling and
Hi Justin,
Since the density (1 gm/cc) and T (300 K) correspond to ambient condition,
should not the equation of state dictate a pressure around 1 atm?
thank you
amit
On Sun, May 16, 2010 at 2:07 PM, Justin A. Lemkul jalem...@vt.edu wrote:
Amit Choubey wrote:
Hi Everyone,
I was doing MD
Amit Choubey wrote:
Hi Justin,
Since the density (1 gm/cc) and T (300 K) correspond to ambient
condition, should not the equation of state dictate a pressure around 1 atm?
If the equation of state involves temperature and pressure, yes. Sounds like
you want to be using an NPT ensemble,
On Sun, May 16, 2010 at 5:15 PM, Justin A. Lemkul jalem...@vt.edu wrote:
Amit Choubey wrote:
Hi Justin,
Since the density (1 gm/cc) and T (300 K) correspond to ambient condition,
should not the equation of state dictate a pressure around 1 atm?
If the equation of state involves
Amit Choubey wrote:
On Sun, May 16, 2010 at 5:15 PM, Justin A. Lemkul jalem...@vt.edu
mailto:jalem...@vt.edu wrote:
Amit Choubey wrote:
Hi Justin,
Since the density (1 gm/cc) and T (300 K) correspond to ambient
condition, should not the equation of state
On Sun, May 16, 2010 at 7:41 PM, Justin A. Lemkul jalem...@vt.edu wrote:
Amit Choubey wrote:
On Sun, May 16, 2010 at 5:15 PM, Justin A. Lemkul jalem...@vt.edumailto:
jalem...@vt.edu wrote:
Amit Choubey wrote:
Hi Justin,
Since the density (1 gm/cc) and T (300 K)
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