[gmx-users] Happy new year

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

Re: [gmx-users] electron density

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

[gmx-users] electron density

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

Re: [gmx-users] Optimization of the box size during an energy minimization?

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

Re: [gmx-users] Optimization of the box size during an energy minimization?

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