[gmx-users] ATB

Dear All Does the type of chemical bond (single, double, triple), built by JSME Molecular Editor, directly influence on the final results of Automated Topology Builder (http://compbio.biosci.uq.edu.au/atb/ ), not by number of built protons? I built a molecule with a some double bond, number of

Re: [gmx-users] Temperature in Non-equilibrium MD simulation.

Does the speed of your flows have comparable scale as the speed of sound? If very less, don't worry about temperature. On Wed, Apr 1, 2015 at 6:10 AM, Ho, Tuan A. tua...@ou.edu wrote: Dear all, As far as I understand GROMACS did NOT exclude the streaming velocity (Poisseuille flow) from the

[gmx-users] gromacs_win32.zip CPU version: All MS_Windows version: XP/NT/95 Libraries: Static Size: 17633280 FFTW version: 2.1.3 MPI support: no Installation prefix: customizable Comments: This is an

I hoped that the package (gromacs_win32.zip, http://www.gromacs.org/Downloads/User_contributions/Gromacs_binaries/i686%2f%2fMS_Windows ), with programs, which are ready to execution, will accelerate my time of study of the GROMACS program, but it appeared that I got stuck on a step GROMPP. There

[gmx-users] Automated Topology Builder

Does the type of chemical bond (single, double, triple), built by JSME Molecular Editor, directly influence on the final result of Automated Topology Builder (http://compbio.biosci.uq.edu.au/atb/