Re: [gmx-users] electron density

t;The "2" in the text is just a typo when I sent the email. >>So actually there is no partial charge in the electrons.dat file. >> Thanks, Justin. >> >>Jianhui >> >>Date: Sat, 01 Jan 2011 13:56:45 -0500 >> >>From: "Ju

Re: [gmx-users] electron density

quot;2" in the text is just a typo when I sent the email. So actually there is no partial charge in the electrons.dat file. Thanks, Justin. Jianhui Date: Sat, 01 Jan 2011 13:56:45 -0500 From: "Justin A. Lemkul" mailto:jalem...@vt.edu>> Subject: Re:

Re: [gmx-users] electron density

1 13:56:45 -0500 > > From: "Justin A. Lemkul" > Subject: Re: [gmx-users] electron density > To: Discussion list for GROMACS users > Message-ID: <4d1f78ed.5070...@vt.edu> > > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > > > > Jianhu

Re: [gmx-users] electron density

Problem solved. The "2" in the text is just a typo when I sent the email. So actually there is no partial charge in the electrons.dat file. Thanks, Justin. Jianhui Date: Sat, 01 Jan 2011 13:56:45 -0500 From: "Justin A. Lemkul" Subject: Re: [gmx-users] electron density To:

Re: [gmx-users] electron density

Jianhui Tian wrote: Date: Fri, 31 Dec 2010 19:08:50 -0500 From: "Justin A. Lemkul" mailto:jalem...@vt.edu>> Subject: Re: [gmx-users] electron density To: Discussion list for GROMACS users <mailto:gmx-users@gromacs.org>> Message-ID: <4d1e7092.7060...@vt.edu <

Re: [gmx-users] electron density

Date: Fri, 31 Dec 2010 19:08:50 -0500 From: "Justin A. Lemkul" Subject: Re: [gmx-users] electron density To: Discussion list for GROMACS users Message-ID: <4d1e7092.7060...@vt.edu> Content-Type: text/plain; charset=ISO-8859-1; format=flowed Jianhui Tian wrote: > Hi gmx us

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] Electron Density

afsaneh maleki wrote: Hi, I want to obtain electron density for solvent in z direction for bilayer. I used following options: ] g_density -f md.xtc -s md.tpr -d z -dens electron -o electrondens.xvg -ei electrons.dat -symm -n index.ndx Atomtapes in md.gro are OH,HW1,HW2 And “electro

[gmx-users] Electron Density

Hi, I want to obtain electron density for solvent in z direction for bilayer. I used following options: ] g_density -f md.xtc -s md.tpr -d z -dens electron -o electrondens.xvg -ei electrons.dat -symm -n index.ndx Atomtapes in md.gro are OH,HW1,HW2 And “electrons.dat” file contains: 3

[gmx-users] Electron density over area

Hi, I know that electron density can be calculated by g_density. But I want to calculate electron density over area of the membrane so that I can analyze the fluctuation of the electron density with the area of the membrane. Could you tell me how to do it? Thanking you, Anirban ___

Re: [gmx-users] electron density .dat file

Jian Dai wrote: Hello, all: I'm not sure how to make the .dat file in calculating the electron density, for example, If I have cholesterol.itp like: ; nrtype resnr residuatomcgnrcharge ; total charge 1 CH3 1CHOL C11 0 2 CB

[gmx-users] electron density .dat file

Hello, all: I'm not sure how to make the .dat file in calculating the electron density, for example, If I have cholesterol.itp like: ; nrtype resnr residuatomcgnrcharge ; total charge 1 CH3 1CHOL C11 0 2 CB 1CHOL C2