Re: [gmx-users] GaussView 4.0 and ITP adjuster

2013-09-09 Thread Dr. Vitaly Chaban
Hmmm GaussView is a supplement to Gaussian to prepare input files and visualize some (but far not all) results. Of course, it has nothing to do with gromacs and its topologies. Or, do I misunderstand you? Dr. Vitaly V. Chaban On Sun, Sep 8, 2013 at 1:29 PM, MUSYOKA THOMMAS

Re: [gmx-users] GaussView 4.0 and ITP adjuster

2013-09-09 Thread MUSYOKA THOMMAS
Hi Dr, Check that link and see the role of GaussView in GROMACS. Thank you. http://www.hindawi.com/journals/chem/2013/803151/ On Mon, Sep 9, 2013 at 12:46 PM, Dr. Vitaly Chaban vvcha...@gmail.comwrote: Hmmm GaussView is a supplement to Gaussian to prepare input files and visualize some

Re: [gmx-users] GaussView 4.0 and ITP adjuster

2013-09-09 Thread Dr. Vitaly Chaban
First we built their 3D structures in the *.pdb format using Gauss View 4.0 and Frisch et al. [30http://www.hindawi.com/journals/chem/2013/803151/#B30] and submitted them to energy minimization with Frisch et al. [30http://www.hindawi.com/journals/chem/2013/803151/#B30] using the algorithm