Re: [gmx-users] a new GROMACS simulation tool

I'd like to check it out too On Wed, Oct 23, 2013 at 8:45 AM, Ehsan Sadeghi wrote: > Hi Kevin, > > It seems interesting. I would like to try it out. May I have an account? > > Best regards, > Ehsan > > > > - Original Message - > From: "Kevin Chen" > To: "Discussion list for GROMACS use

[gmx-users] New python package with gromacs support

Hello GMX users, I just wanted to share a python library I made that may be of help to someone. It includes a molecular viewer and native parsing of xtc and edr files. Go check it out! http://chemlab.github.com/chemlab Thank you -- gmx-users mailing listgmx-users@gromacs.org http://lists.gro

[gmx-users] Simulating interfaces and load imbalance

Hi! Recently I've been simulating a system comprised of water and LiCl ions in different arrangements. Depending on the arrangements I get different responses in terms of performances. The box is tetragonal (but I heard from other people in my lab that they had a performance hit also in cubic boxes

Re: [gmx-users] Re: Born-Mayer-Huggins type pair potential

Thank you! This is a very good suggestion. On Mon, Mar 18, 2013 at 11:49 PM, Dr. Vitaly Chaban wrote: > > Hi! > > I would like to simulate halkali halides in GROMACS by using the > Tosi-Fumi > > potential. > > > > The potential is of this kind (Born Mayer Huggins), with an exponential, > a > > 6

[gmx-users] Born-Mayer-Huggins type pair potential

Hi! I would like to simulate halkali halides in GROMACS by using the Tosi-Fumi potential. The potential is of this kind (Born Mayer Huggins), with an exponential, a 6th, 8th powers and the coulomb term: U(r) = Ae^(-r/rho) - C/r^6 -D/r^8 + (q1 q2)/(4 pi eps r) Did somebody used anything of this