Agree! For most of the simulation of biological systems, EM with pressure
coupling is
not really necessary. However, it's maybe useful in some studies,such as the
simulation of
a peptide crystal. Anyway, thanks for the answer! Happy new year!
Ting
On 12/29/2010 7:31 PM, Justin A. Lemkul wrote
On Thu, 23 Dec 2010 19:17:04 +0100
MyLinkka wrote:
> Does anybody know if it is possible to optimize the box size
> during an energy minimization in Gromacs?
>
> Can I make pressure coupling if it's possible?
> Is there a workaround if there is no direct way?
On a related topic, if your st
Hi gmx users,
I tried to calculate both the mass density and electron density for the
water layer of a membrane simulation. The mass density is 1000 kg/m^3,
however the electron density I got is smaller than about 0.33 e/A^3. I am
using a CHARMM force field and the CHARMM version of TIP3P water. A
Jianhui Tian wrote:
Hi gmx users,
I tried to calculate both the mass density and electron density for the
water layer of a membrane simulation. The mass density is 1000 kg/m^3,
however the electron density I got is smaller than about 0.33 e/A^3. I
How much smaller?
am using a CHARMM forc
Hey Gromacs folks,
I hope a happy new year full of lots of successful simulations for everybody.
Hassan
On Dec 31, 2010, at 4:09 PM, "Justin A. Lemkul" wrote:
>
>
> Jianhui Tian wrote:
>> Hi gmx users,
>> I tried to calculate both the mass density and electron density for the
>> water layer
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